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/HMGB1-6c0417bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-6c0417bf/inputs/seq.fa: 1 curr_seq: _GUUCUCUUUAGUCACAUAAUUCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCUCUUUAGUCACAUAAUUCAGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/HMGB1-6c0417bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-6c0417bf/inputs/seq.fa: 1 curr_seq: _GUUCUCUUUAGUCACAUAAUUCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCUCUUUAGUCACAUAAUUCAGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/HMGB1-6c0417bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-6c0417bf/inputs/seq.fa: 1 curr_seq: _GUUCUCUUUAGUCACAUAAUUCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCUCUUUAGUCACAUAAUUCAGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/HMGB1-6c0417bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-6c0417bf/inputs/seq.fa: 1 curr_seq: _GUUCUCUUUAGUCACAUAAUUCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCUCUUUAGUCACAUAAUUCAGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/HMGB1-6c0417bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-6c0417bf/inputs/seq.fa: 1 curr_seq: _GUUCUCUUUAGUCACAUAAUUCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCUCUUUAGUCACAUAAUUCAGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/HMGB1-6c0417bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-6c0417bf/inputs/seq.fa: 1 curr_seq: _GUUCUCUUUAGUCACAUAAUUCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCUCUUUAGUCACAUAAUUCAGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/HMGB1-6c0417bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-6c0417bf/inputs/seq.fa: 1 curr_seq: _GUUCUCUUUAGUCACAUAAUUCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCUCUUUAGUCACAUAAUUCAGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/HMGB1-6c0417bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-6c0417bf/inputs/seq.fa: 1 curr_seq: _GUUCUCUUUAGUCACAUAAUUCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCUCUUUAGUCACAUAAUUCAGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/HMGB1-6c0417bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-6c0417bf/inputs/seq.fa: 1 curr_seq: _GUUCUCUUUAGUCACAUAAUUCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCUCUUUAGUCACAUAAUUCAGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/HMGB1-6c0417bf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-6c0417bf/inputs/seq.fa: 1 curr_seq: _GUUCUCUUUAGUCACAUAAUUCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUCUCUUUAGUCACAUAAUUCAGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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: -93.381074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.381074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.381074 (E_RNA) where: Base-Base interactions energy: -0.429 where: short stacking energy: -0.429 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -93.381074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.381074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.381074 (E_RNA) where: Base-Base interactions energy: -0.429 where: short stacking energy: -0.429 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -93.381074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.381074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.381074 (E_RNA) where: Base-Base interactions energy: -0.429 where: short stacking energy: -0.429 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -93.381074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.381074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.381074 (E_RNA) where: Base-Base interactions energy: -0.429 where: short stacking energy: -0.429 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -93.381074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.381074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.381074 (E_RNA) where: Base-Base interactions energy: -0.429 where: short stacking energy: -0.429 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -93.381074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.381074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.381074 (E_RNA) where: Base-Base interactions energy: -0.429 where: short stacking energy: -0.429 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -93.381074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.381074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.381074 (E_RNA) where: Base-Base interactions energy: -0.429 where: short stacking energy: -0.429 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -93.381074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.381074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.381074 (E_RNA) where: Base-Base interactions energy: -0.429 where: short stacking energy: -0.429 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -93.381074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.381074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.381074 (E_RNA) where: Base-Base interactions energy: -0.429 where: short stacking energy: -0.429 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -93.381074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.381074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.381074 (E_RNA) where: Base-Base interactions energy: -0.429 where: short stacking energy: -0.429 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -167.074115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.074115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.074115 (E_RNA) where: Base-Base interactions energy: -86.430 where: short stacking energy: -64.801 Base-Backbone interact. energy: -0.066 local terms energy: -80.578131 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -151.074750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.074750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.074750 (E_RNA) where: Base-Base interactions energy: -64.527 where: short stacking energy: -64.527 Base-Backbone interact. energy: -0.020 local terms energy: -86.527594 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -125.232507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.232507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.232507 (E_RNA) where: Base-Base interactions energy: -56.021 where: short stacking energy: -41.888 Base-Backbone interact. energy: -0.330 local terms energy: -68.881510 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -134.559072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.559072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.559072 (E_RNA) where: Base-Base interactions energy: -67.833 where: short stacking energy: -48.448 Base-Backbone interact. energy: -0.610 local terms energy: -66.116493 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -15.243 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -125.011986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.011986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.011986 (E_RNA) where: Base-Base interactions energy: -55.802 where: short stacking energy: -55.802 Base-Backbone interact. energy: -0.131 local terms energy: -69.079246 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -107.625393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.625393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.625393 (E_RNA) where: Base-Base interactions energy: -45.327 where: short stacking energy: -36.497 Base-Backbone interact. energy: -1.288 local terms energy: -61.010379 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -6.087 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -99.331227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.331227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.331227 (E_RNA) where: Base-Base interactions energy: -28.106 where: short stacking energy: -27.917 Base-Backbone interact. energy: -0.129 local terms energy: -71.096370 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -6.814 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -93.929060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.929060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.929060 (E_RNA) where: Base-Base interactions energy: -36.031 where: short stacking energy: -31.328 Base-Backbone interact. energy: -0.241 local terms energy: -57.656959 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -0.116 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -92.577814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.577814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.577814 (E_RNA) where: Base-Base interactions energy: -0.429 where: short stacking energy: -0.429 Base-Backbone interact. energy: -0.000 local terms energy: -92.148667 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -99.493381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.493381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.493381 (E_RNA) where: Base-Base interactions energy: -31.104 where: short stacking energy: -31.104 Base-Backbone interact. energy: -0.007 local terms energy: -68.382448 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -236.494359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.494359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.494359 (E_RNA) where: Base-Base interactions energy: -154.817 where: short stacking energy: -70.115 Base-Backbone interact. energy: -0.508 local terms energy: -81.169610 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -166.276908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.276908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.276908 (E_RNA) where: Base-Base interactions energy: -91.600 where: short stacking energy: -61.550 Base-Backbone interact. energy: 0.123 local terms energy: -74.799804 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -142.656151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.656151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.656151 (E_RNA) where: Base-Base interactions energy: -63.277 where: short stacking energy: -56.343 Base-Backbone interact. energy: -0.073 local terms energy: -79.306275 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -148.478946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.478946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.478946 (E_RNA) where: Base-Base interactions energy: -78.561 where: short stacking energy: -57.265 Base-Backbone interact. energy: -0.312 local terms energy: -69.606326 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -8.635 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -135.205799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.205799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.205799 (E_RNA) where: Base-Base interactions energy: -75.340 where: short stacking energy: -34.854 Base-Backbone interact. energy: 0.780 local terms energy: -60.645264 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -4.768 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -115.175143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.175143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.175143 (E_RNA) where: Base-Base interactions energy: -52.229 where: short stacking energy: -41.268 Base-Backbone interact. energy: -0.221 local terms energy: -62.725003 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -3.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -111.528225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.528225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.528225 (E_RNA) where: Base-Base interactions energy: -51.304 where: short stacking energy: -34.878 Base-Backbone interact. energy: -0.378 local terms energy: -59.846044 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -4.248 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -84.819700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.819700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.819700 (E_RNA) where: Base-Base interactions energy: -22.704 where: short stacking energy: -22.190 Base-Backbone interact. energy: 0.007 local terms energy: -62.122770 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -97.895965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.895965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.895965 (E_RNA) where: Base-Base interactions energy: -38.175 where: short stacking energy: -31.540 Base-Backbone interact. energy: 0.840 local terms energy: -60.561125 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -83.572901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.572901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.572901 (E_RNA) where: Base-Base interactions energy: -27.108 where: short stacking energy: -27.108 Base-Backbone interact. energy: 0.588 local terms energy: -57.053103 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -0.410 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -239.773155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.773155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.773155 (E_RNA) where: Base-Base interactions energy: -159.433 where: short stacking energy: -82.645 Base-Backbone interact. energy: 0.603 local terms energy: -80.942840 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -178.840898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.840898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.840898 (E_RNA) where: Base-Base interactions energy: -100.408 where: short stacking energy: -56.443 Base-Backbone interact. energy: -0.072 local terms energy: -78.361379 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -123.300479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.300479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.300479 (E_RNA) where: Base-Base interactions energy: -58.475 where: short stacking energy: -51.438 Base-Backbone interact. energy: -0.162 local terms energy: -64.663409 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -121.006378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.006378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.006378 (E_RNA) where: Base-Base interactions energy: -45.557 where: short stacking energy: -30.453 Base-Backbone interact. energy: -0.274 local terms energy: -75.175457 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -174.364193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.364193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.364193 (E_RNA) where: Base-Base interactions energy: -102.310 where: short stacking energy: -57.439 Base-Backbone interact. energy: -0.049 local terms energy: -72.004743 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -119.335123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.335123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.335123 (E_RNA) where: Base-Base interactions energy: -44.673 where: short stacking energy: -38.984 Base-Backbone interact. energy: -0.129 local terms energy: -74.532976 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -8.906 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -101.913201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.913201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.913201 (E_RNA) where: Base-Base interactions energy: -47.068 where: short stacking energy: -37.249 Base-Backbone interact. energy: -0.078 local terms energy: -54.767219 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: -2.260 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -87.948933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.948933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.948933 (E_RNA) where: Base-Base interactions energy: -33.020 where: short stacking energy: -21.546 Base-Backbone interact. energy: -0.152 local terms energy: -54.777369 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: 2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -82.831703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.831703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.831703 (E_RNA) where: Base-Base interactions energy: -26.480 where: short stacking energy: -14.006 Base-Backbone interact. energy: 1.503 local terms energy: -57.854446 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: 5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -77.265041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.265041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.265041 (E_RNA) where: Base-Base interactions energy: -27.141 where: short stacking energy: -22.160 Base-Backbone interact. energy: -0.367 local terms energy: -49.756911 where: bonds (distance) C4'-P energy: -11.629 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -248.481462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.481462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.481462 (E_RNA) where: Base-Base interactions energy: -157.532 where: short stacking energy: -67.886 Base-Backbone interact. energy: -0.674 local terms energy: -90.276192 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -185.087959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.087959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.087959 (E_RNA) where: Base-Base interactions energy: -109.062 where: short stacking energy: -54.047 Base-Backbone interact. energy: -0.336 local terms energy: -75.690718 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -15.303 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: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -129.332516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.332516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.332516 (E_RNA) where: Base-Base interactions energy: -62.491 where: short stacking energy: -62.422 Base-Backbone interact. energy: -0.008 local terms energy: -66.833772 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -166.035726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.035726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.035726 (E_RNA) where: Base-Base interactions energy: -94.553 where: short stacking energy: -51.212 Base-Backbone interact. energy: -0.003 local terms energy: -71.479620 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -13.243 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -120.994810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.994810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.994810 (E_RNA) where: Base-Base interactions energy: -56.788 where: short stacking energy: -47.274 Base-Backbone interact. energy: -0.395 local terms energy: -63.812243 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -9.661 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -10.509 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: 5 Temperature: 1.150000 Total energy: -152.645775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.645775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.645775 (E_RNA) where: Base-Base interactions energy: -81.109 where: short stacking energy: -44.684 Base-Backbone interact. energy: -0.714 local terms energy: -70.823012 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -94.496352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.496352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.496352 (E_RNA) where: Base-Base interactions energy: -35.604 where: short stacking energy: -30.219 Base-Backbone interact. energy: -0.160 local terms energy: -58.732222 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -99.046065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.046065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.046065 (E_RNA) where: Base-Base interactions energy: -32.758 where: short stacking energy: -27.303 Base-Backbone interact. energy: 0.208 local terms energy: -66.496035 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -86.820327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.820327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.820327 (E_RNA) where: Base-Base interactions energy: -34.871 where: short stacking energy: -34.766 Base-Backbone interact. energy: -0.782 local terms energy: -51.167379 where: bonds (distance) C4'-P energy: -7.246 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -80.582196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.582196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.582196 (E_RNA) where: Base-Base interactions energy: -26.947 where: short stacking energy: -22.469 Base-Backbone interact. energy: -0.290 local terms energy: -53.344808 where: bonds (distance) C4'-P energy: -10.481 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -239.580781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.580781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.580781 (E_RNA) where: Base-Base interactions energy: -154.251 where: short stacking energy: -73.545 Base-Backbone interact. energy: -0.219 local terms energy: -85.110388 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -192.077301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.077301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.077301 (E_RNA) where: Base-Base interactions energy: -111.007 where: short stacking energy: -67.161 Base-Backbone interact. energy: -0.301 local terms energy: -80.769462 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -19.941 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: 6 Temperature: 1.000000 Total energy: -171.325061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.325061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.325061 (E_RNA) where: Base-Base interactions energy: -100.950 where: short stacking energy: -52.286 Base-Backbone interact. energy: -0.375 local terms energy: -70.000834 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -154.154372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.154372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.154372 (E_RNA) where: Base-Base interactions energy: -82.012 where: short stacking energy: -47.003 Base-Backbone interact. energy: -0.265 local terms energy: -71.877976 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -10.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -131.685493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.685493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.685493 (E_RNA) where: Base-Base interactions energy: -65.403 where: short stacking energy: -47.306 Base-Backbone interact. energy: -0.158 local terms energy: -66.124479 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -11.302 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: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -113.022724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.022724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.022724 (E_RNA) where: Base-Base interactions energy: -63.662 where: short stacking energy: -35.333 Base-Backbone interact. energy: -0.091 local terms energy: -49.270209 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -3.682 tors. eta vs tors. theta energy: 1.606 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -92.049001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.049001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.049001 (E_RNA) where: Base-Base interactions energy: -38.267 where: short stacking energy: -36.507 Base-Backbone interact. energy: -0.142 local terms energy: -53.639834 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -98.265345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.265345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.265345 (E_RNA) where: Base-Base interactions energy: -34.812 where: short stacking energy: -28.287 Base-Backbone interact. energy: 0.071 local terms energy: -63.525239 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -80.685473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.685473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.685473 (E_RNA) where: Base-Base interactions energy: -25.482 where: short stacking energy: -25.342 Base-Backbone interact. energy: -0.129 local terms energy: -55.075346 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -87.013658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.013658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.013658 (E_RNA) where: Base-Base interactions energy: -27.880 where: short stacking energy: -22.310 Base-Backbone interact. energy: -0.180 local terms energy: -58.952971 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -7.329 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -241.289971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.289971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.289971 (E_RNA) where: Base-Base interactions energy: -147.191 where: short stacking energy: -70.493 Base-Backbone interact. energy: -1.002 local terms energy: -93.097189 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -184.274153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.274153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.274153 (E_RNA) where: Base-Base interactions energy: -113.288 where: short stacking energy: -66.355 Base-Backbone interact. energy: 2.017 local terms energy: -73.003374 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -17.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -171.113261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.113261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.113261 (E_RNA) where: Base-Base interactions energy: -96.704 where: short stacking energy: -43.632 Base-Backbone interact. energy: -0.478 local terms energy: -73.930531 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -131.210474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.210474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.210474 (E_RNA) where: Base-Base interactions energy: -57.670 where: short stacking energy: -44.656 Base-Backbone interact. energy: -0.155 local terms energy: -73.385669 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -112.822883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.822883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.822883 (E_RNA) where: Base-Base interactions energy: -62.405 where: short stacking energy: -30.116 Base-Backbone interact. energy: -0.211 local terms energy: -50.206984 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: -5.869 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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -104.177577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.177577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.177577 (E_RNA) where: Base-Base interactions energy: -39.207 where: short stacking energy: -22.795 Base-Backbone interact. energy: 1.074 local terms energy: -66.044286 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: 0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -116.952355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.952355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.952355 (E_RNA) where: Base-Base interactions energy: -49.922 where: short stacking energy: -47.466 Base-Backbone interact. energy: -0.469 local terms energy: -66.561053 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -92.281723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.281723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.281723 (E_RNA) where: Base-Base interactions energy: -37.608 where: short stacking energy: -27.673 Base-Backbone interact. energy: -0.299 local terms energy: -54.374969 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -84.414238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.414238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.414238 (E_RNA) where: Base-Base interactions energy: -36.512 where: short stacking energy: -29.926 Base-Backbone interact. energy: -0.216 local terms energy: -47.687043 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -0.687 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: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -82.714185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.714185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.714185 (E_RNA) where: Base-Base interactions energy: -37.762 where: short stacking energy: -32.884 Base-Backbone interact. energy: 0.541 local terms energy: -45.493578 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: 5.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -236.222628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.222628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.222628 (E_RNA) where: Base-Base interactions energy: -151.662 where: short stacking energy: -81.217 Base-Backbone interact. energy: -0.263 local terms energy: -84.298243 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -198.428355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.428355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.428355 (E_RNA) where: Base-Base interactions energy: -119.305 where: short stacking energy: -54.781 Base-Backbone interact. energy: 0.121 local terms energy: -79.244191 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -168.386850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.386850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.386850 (E_RNA) where: Base-Base interactions energy: -83.527 where: short stacking energy: -47.112 Base-Backbone interact. energy: -0.057 local terms energy: -84.802310 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -13.454 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: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -108.333484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.333484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.333484 (E_RNA) where: Base-Base interactions energy: -37.008 where: short stacking energy: -36.507 Base-Backbone interact. energy: -0.528 local terms energy: -70.797756 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -117.769734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.769734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.769734 (E_RNA) where: Base-Base interactions energy: -38.839 where: short stacking energy: -39.339 Base-Backbone interact. energy: -0.192 local terms energy: -78.739703 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -11.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -121.337984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.337984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.337984 (E_RNA) where: Base-Base interactions energy: -60.483 where: short stacking energy: -43.221 Base-Backbone interact. energy: -0.408 local terms energy: -60.446477 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -106.344160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.344160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.344160 (E_RNA) where: Base-Base interactions energy: -46.145 where: short stacking energy: -38.151 Base-Backbone interact. energy: -0.151 local terms energy: -60.048025 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -10.778 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -91.061898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.061898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.061898 (E_RNA) where: Base-Base interactions energy: -28.196 where: short stacking energy: -22.646 Base-Backbone interact. energy: -0.080 local terms energy: -62.785734 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: 1.759 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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -84.624326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.624326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.624326 (E_RNA) where: Base-Base interactions energy: -35.059 where: short stacking energy: -34.852 Base-Backbone interact. energy: -0.323 local terms energy: -49.241743 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -3.225 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: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -84.076150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.076150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.076150 (E_RNA) where: Base-Base interactions energy: -32.000 where: short stacking energy: -32.000 Base-Backbone interact. energy: -0.157 local terms energy: -51.918941 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -245.994968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.994968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.994968 (E_RNA) where: Base-Base interactions energy: -152.971 where: short stacking energy: -75.432 Base-Backbone interact. energy: -0.182 local terms energy: -92.842268 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -23.850 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -208.127259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.127259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.127259 (E_RNA) where: Base-Base interactions energy: -128.811 where: short stacking energy: -58.426 Base-Backbone interact. energy: -0.030 local terms energy: -79.285790 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -172.998472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.998472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.998472 (E_RNA) where: Base-Base interactions energy: -97.913 where: short stacking energy: -52.581 Base-Backbone interact. energy: -0.277 local terms energy: -74.808926 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -145.801220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.801220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.801220 (E_RNA) where: Base-Base interactions energy: -86.909 where: short stacking energy: -38.366 Base-Backbone interact. energy: -0.519 local terms energy: -58.373129 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: 0.338 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: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -122.180815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.180815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.180815 (E_RNA) where: Base-Base interactions energy: -52.744 where: short stacking energy: -39.807 Base-Backbone interact. energy: -0.157 local terms energy: -69.279401 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -104.679216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.679216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.679216 (E_RNA) where: Base-Base interactions energy: -50.383 where: short stacking energy: -32.089 Base-Backbone interact. energy: -0.519 local terms energy: -53.776941 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: 2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -96.129235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.129235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.129235 (E_RNA) where: Base-Base interactions energy: -37.088 where: short stacking energy: -36.163 Base-Backbone interact. energy: -0.253 local terms energy: -58.788015 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -1.687 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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -109.895543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.895543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.895543 (E_RNA) where: Base-Base interactions energy: -62.723 where: short stacking energy: -22.048 Base-Backbone interact. energy: -0.712 local terms energy: -46.460321 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: 2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -89.745281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.745281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.745281 (E_RNA) where: Base-Base interactions energy: -35.912 where: short stacking energy: -16.583 Base-Backbone interact. energy: -0.822 local terms energy: -53.011602 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: 1.586 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: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -88.859340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.859340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.859340 (E_RNA) where: Base-Base interactions energy: -36.806 where: short stacking energy: -20.633 Base-Backbone interact. energy: -0.215 local terms energy: -51.838603 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: 2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -217.929157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.929157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.929157 (E_RNA) where: Base-Base interactions energy: -135.466 where: short stacking energy: -58.658 Base-Backbone interact. energy: -0.545 local terms energy: -81.917515 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -13.903 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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -243.937029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.937029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.937029 (E_RNA) where: Base-Base interactions energy: -152.202 where: short stacking energy: -84.504 Base-Backbone interact. energy: -0.140 local terms energy: -91.595041 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -151.621568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.621568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.621568 (E_RNA) where: Base-Base interactions energy: -93.327 where: short stacking energy: -38.959 Base-Backbone interact. energy: 0.708 local terms energy: -59.003186 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -1.988 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: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -168.840843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.840843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.840843 (E_RNA) where: Base-Base interactions energy: -97.367 where: short stacking energy: -60.777 Base-Backbone interact. energy: -0.060 local terms energy: -71.414634 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -13.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -126.050577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.050577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.050577 (E_RNA) where: Base-Base interactions energy: -57.579 where: short stacking energy: -44.981 Base-Backbone interact. energy: -0.127 local terms energy: -68.344462 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -95.310207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.310207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.310207 (E_RNA) where: Base-Base interactions energy: -38.212 where: short stacking energy: -25.646 Base-Backbone interact. energy: -0.087 local terms energy: -57.011306 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -124.325915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.325915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.325915 (E_RNA) where: Base-Base interactions energy: -71.066 where: short stacking energy: -35.839 Base-Backbone interact. energy: -0.029 local terms energy: -53.230837 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -96.309733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.309733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.309733 (E_RNA) where: Base-Base interactions energy: -39.318 where: short stacking energy: -30.737 Base-Backbone interact. energy: -0.222 local terms energy: -56.769955 where: bonds (distance) C4'-P energy: -9.125 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -92.657536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.657536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.657536 (E_RNA) where: Base-Base interactions energy: -24.259 where: short stacking energy: -23.954 Base-Backbone interact. energy: -0.227 local terms energy: -68.171553 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -87.947816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.947816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.947816 (E_RNA) where: Base-Base interactions energy: -32.981 where: short stacking energy: -28.590 Base-Backbone interact. energy: 2.155 local terms energy: -57.121900 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -6.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -205.580085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.580085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.580085 (E_RNA) where: Base-Base interactions energy: -129.470 where: short stacking energy: -62.704 Base-Backbone interact. energy: 0.397 local terms energy: -76.506461 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -230.929790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.929790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.929790 (E_RNA) where: Base-Base interactions energy: -136.804 where: short stacking energy: -81.609 Base-Backbone interact. energy: 0.034 local terms energy: -94.159350 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -172.132534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.132534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.132534 (E_RNA) where: Base-Base interactions energy: -93.420 where: short stacking energy: -55.793 Base-Backbone interact. energy: -0.291 local terms energy: -78.421320 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -131.476860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.476860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.476860 (E_RNA) where: Base-Base interactions energy: -57.387 where: short stacking energy: -52.750 Base-Backbone interact. energy: -0.105 local terms energy: -73.985039 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -138.863280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.863280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.863280 (E_RNA) where: Base-Base interactions energy: -70.614 where: short stacking energy: -37.636 Base-Backbone interact. energy: -0.043 local terms energy: -68.206176 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -7.964 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: 11 Temperature: 1.150000 Total energy: -101.897502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.897502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.897502 (E_RNA) where: Base-Base interactions energy: -35.518 where: short stacking energy: -31.849 Base-Backbone interact. energy: -0.234 local terms energy: -66.145339 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -98.459334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.459334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.459334 (E_RNA) where: Base-Base interactions energy: -34.563 where: short stacking energy: -32.639 Base-Backbone interact. energy: -0.184 local terms energy: -63.712237 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -101.097900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.097900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.097900 (E_RNA) where: Base-Base interactions energy: -46.707 where: short stacking energy: -32.020 Base-Backbone interact. energy: -0.143 local terms energy: -54.247404 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -3.842 tors. eta vs tors. theta energy: -3.957 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: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -86.401007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.401007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.401007 (E_RNA) where: Base-Base interactions energy: -33.806 where: short stacking energy: -32.544 Base-Backbone interact. energy: 0.403 local terms energy: -52.997962 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -82.108785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.108785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.108785 (E_RNA) where: Base-Base interactions energy: -24.520 where: short stacking energy: -14.721 Base-Backbone interact. energy: -0.931 local terms energy: -56.657079 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: 3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -234.863902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.863902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.863902 (E_RNA) where: Base-Base interactions energy: -140.211 where: short stacking energy: -80.382 Base-Backbone interact. energy: -0.785 local terms energy: -93.867419 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -207.650894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.650894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.650894 (E_RNA) where: Base-Base interactions energy: -132.636 where: short stacking energy: -62.496 Base-Backbone interact. energy: -0.713 local terms energy: -74.302350 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -172.966375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.966375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.966375 (E_RNA) where: Base-Base interactions energy: -94.828 where: short stacking energy: -53.980 Base-Backbone interact. energy: -0.310 local terms energy: -77.828326 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -13.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -131.766556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.766556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.766556 (E_RNA) where: Base-Base interactions energy: -59.329 where: short stacking energy: -33.762 Base-Backbone interact. energy: -1.255 local terms energy: -71.182252 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -8.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -153.078483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.078483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.078483 (E_RNA) where: Base-Base interactions energy: -77.904 where: short stacking energy: -44.047 Base-Backbone interact. energy: -0.157 local terms energy: -75.017516 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -8.163 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: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -118.674756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.674756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.674756 (E_RNA) where: Base-Base interactions energy: -50.745 where: short stacking energy: -33.740 Base-Backbone interact. energy: -0.067 local terms energy: -67.863444 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -113.058531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.058531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.058531 (E_RNA) where: Base-Base interactions energy: -55.288 where: short stacking energy: -39.188 Base-Backbone interact. energy: 0.246 local terms energy: -58.016623 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -10.435 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -94.533388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.533388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.533388 (E_RNA) where: Base-Base interactions energy: -38.017 where: short stacking energy: -18.120 Base-Backbone interact. energy: -0.325 local terms energy: -56.191095 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -2.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -83.619177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.619177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.619177 (E_RNA) where: Base-Base interactions energy: -25.997 where: short stacking energy: -25.997 Base-Backbone interact. energy: -0.801 local terms energy: -56.821750 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -76.631099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.631099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.631099 (E_RNA) where: Base-Base interactions energy: -24.715 where: short stacking energy: -23.978 Base-Backbone interact. energy: -0.448 local terms energy: -51.467870 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -234.848327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.848327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.848327 (E_RNA) where: Base-Base interactions energy: -144.722 where: short stacking energy: -74.376 Base-Backbone interact. energy: -0.008 local terms energy: -90.118890 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -178.739243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.739243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.739243 (E_RNA) where: Base-Base interactions energy: -101.584 where: short stacking energy: -50.636 Base-Backbone interact. energy: -0.225 local terms energy: -76.930185 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -188.342951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.342951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.342951 (E_RNA) where: Base-Base interactions energy: -111.084 where: short stacking energy: -50.072 Base-Backbone interact. energy: -0.779 local terms energy: -76.480315 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -17.093 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: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -167.488943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.488943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.488943 (E_RNA) where: Base-Base interactions energy: -90.090 where: short stacking energy: -52.286 Base-Backbone interact. energy: -0.171 local terms energy: -77.227627 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -116.279958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.279958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.279958 (E_RNA) where: Base-Base interactions energy: -43.141 where: short stacking energy: -39.312 Base-Backbone interact. energy: -0.319 local terms energy: -72.819523 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -98.607423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.607423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.607423 (E_RNA) where: Base-Base interactions energy: -35.368 where: short stacking energy: -33.321 Base-Backbone interact. energy: 0.846 local terms energy: -64.085598 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -100.500766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.500766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.500766 (E_RNA) where: Base-Base interactions energy: -34.925 where: short stacking energy: -33.006 Base-Backbone interact. energy: -0.135 local terms energy: -65.440690 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -108.596064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.596064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.596064 (E_RNA) where: Base-Base interactions energy: -50.789 where: short stacking energy: -38.786 Base-Backbone interact. energy: -0.120 local terms energy: -57.687704 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -8.162 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: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -89.883944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.883944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.883944 (E_RNA) where: Base-Base interactions energy: -32.905 where: short stacking energy: -29.870 Base-Backbone interact. energy: -1.408 local terms energy: -55.570666 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -92.894421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.894421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.894421 (E_RNA) where: Base-Base interactions energy: -45.929 where: short stacking energy: -25.522 Base-Backbone interact. energy: -0.180 local terms energy: -46.784832 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -2.201 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -233.351823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.351823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.351823 (E_RNA) where: Base-Base interactions energy: -142.894 where: short stacking energy: -76.363 Base-Backbone interact. energy: -0.404 local terms energy: -90.053755 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -167.518237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.518237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.518237 (E_RNA) where: Base-Base interactions energy: -88.687 where: short stacking energy: -58.157 Base-Backbone interact. energy: -0.110 local terms energy: -78.721295 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -201.540207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.540207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.540207 (E_RNA) where: Base-Base interactions energy: -117.589 where: short stacking energy: -68.855 Base-Backbone interact. energy: -0.044 local terms energy: -83.906649 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -168.620853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.620853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.620853 (E_RNA) where: Base-Base interactions energy: -96.439 where: short stacking energy: -52.303 Base-Backbone interact. energy: -0.110 local terms energy: -72.071301 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -12.599 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: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -113.718118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.718118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.718118 (E_RNA) where: Base-Base interactions energy: -44.532 where: short stacking energy: -37.143 Base-Backbone interact. energy: 0.026 local terms energy: -69.212138 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -121.747622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.747622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.747622 (E_RNA) where: Base-Base interactions energy: -54.580 where: short stacking energy: -40.339 Base-Backbone interact. energy: -0.456 local terms energy: -66.711966 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -90.825954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.825954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.825954 (E_RNA) where: Base-Base interactions energy: -28.351 where: short stacking energy: -27.845 Base-Backbone interact. energy: -0.438 local terms energy: -62.037013 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -95.584331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.584331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.584331 (E_RNA) where: Base-Base interactions energy: -45.147 where: short stacking energy: -27.128 Base-Backbone interact. energy: -0.439 local terms energy: -49.997903 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -11.289 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -81.456309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.456309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.456309 (E_RNA) where: Base-Base interactions energy: -28.920 where: short stacking energy: -26.572 Base-Backbone interact. energy: -0.585 local terms energy: -51.950646 where: bonds (distance) C4'-P energy: -9.114 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -3.055 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: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -85.204073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.204073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.204073 (E_RNA) where: Base-Base interactions energy: -35.671 where: short stacking energy: -31.885 Base-Backbone interact. energy: 0.192 local terms energy: -49.725469 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -236.058091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.058091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.058091 (E_RNA) where: Base-Base interactions energy: -138.425 where: short stacking energy: -82.514 Base-Backbone interact. energy: -0.441 local terms energy: -97.191660 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -195.996510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.996510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.996510 (E_RNA) where: Base-Base interactions energy: -114.880 where: short stacking energy: -65.357 Base-Backbone interact. energy: -0.107 local terms energy: -81.009886 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -14.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -174.473842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.473842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.473842 (E_RNA) where: Base-Base interactions energy: -115.928 where: short stacking energy: -49.231 Base-Backbone interact. energy: -0.112 local terms energy: -58.433851 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -11.752 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: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -147.150143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.150143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.150143 (E_RNA) where: Base-Base interactions energy: -88.410 where: short stacking energy: -41.887 Base-Backbone interact. energy: -0.125 local terms energy: -58.614975 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -110.524381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.524381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.524381 (E_RNA) where: Base-Base interactions energy: -40.336 where: short stacking energy: -40.336 Base-Backbone interact. energy: -0.068 local terms energy: -70.119894 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -9.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -105.579978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.579978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.579978 (E_RNA) where: Base-Base interactions energy: -44.919 where: short stacking energy: -43.496 Base-Backbone interact. energy: -0.150 local terms energy: -60.510394 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -8.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -98.244437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.244437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.244437 (E_RNA) where: Base-Base interactions energy: -39.826 where: short stacking energy: -18.451 Base-Backbone interact. energy: -0.493 local terms energy: -57.925630 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: 1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -94.546647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.546647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.546647 (E_RNA) where: Base-Base interactions energy: -37.171 where: short stacking energy: -32.642 Base-Backbone interact. energy: -0.091 local terms energy: -57.283825 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -81.406532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.406532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.406532 (E_RNA) where: Base-Base interactions energy: -27.303 where: short stacking energy: -26.950 Base-Backbone interact. energy: -0.461 local terms energy: -53.642538 where: bonds (distance) C4'-P energy: -10.289 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -79.509442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.509442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.509442 (E_RNA) where: Base-Base interactions energy: -24.204 where: short stacking energy: -24.204 Base-Backbone interact. energy: -0.279 local terms energy: -55.026545 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -10.536 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -5.658 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: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -240.537461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.537461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.537461 (E_RNA) where: Base-Base interactions energy: -145.294 where: short stacking energy: -83.945 Base-Backbone interact. energy: -0.001 local terms energy: -95.242783 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -201.739600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.739600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.739600 (E_RNA) where: Base-Base interactions energy: -123.058 where: short stacking energy: -58.904 Base-Backbone interact. energy: -0.170 local terms energy: -78.511934 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -15.886 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: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -178.980536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.980536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.980536 (E_RNA) where: Base-Base interactions energy: -108.737 where: short stacking energy: -52.386 Base-Backbone interact. energy: -0.121 local terms energy: -70.122451 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -11.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -150.874274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.874274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.874274 (E_RNA) where: Base-Base interactions energy: -90.890 where: short stacking energy: -37.954 Base-Backbone interact. energy: -0.253 local terms energy: -59.731899 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -4.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -149.900206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.900206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.900206 (E_RNA) where: Base-Base interactions energy: -79.765 where: short stacking energy: -45.191 Base-Backbone interact. energy: -0.223 local terms energy: -69.912582 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -110.226095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.226095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.226095 (E_RNA) where: Base-Base interactions energy: -49.658 where: short stacking energy: -41.658 Base-Backbone interact. energy: -0.144 local terms energy: -60.423728 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -92.442794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.442794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.442794 (E_RNA) where: Base-Base interactions energy: -28.868 where: short stacking energy: -28.605 Base-Backbone interact. energy: -0.119 local terms energy: -63.455860 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -10.898 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -99.536415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.536415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.536415 (E_RNA) where: Base-Base interactions energy: -40.233 where: short stacking energy: -38.346 Base-Backbone interact. energy: -0.274 local terms energy: -59.029345 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -8.240 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: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -93.080696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.080696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.080696 (E_RNA) where: Base-Base interactions energy: -37.106 where: short stacking energy: -27.864 Base-Backbone interact. energy: 1.918 local terms energy: -57.892724 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -3.412 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -80.771061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.771061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.771061 (E_RNA) where: Base-Base interactions energy: -24.041 where: short stacking energy: -23.087 Base-Backbone interact. energy: -0.306 local terms energy: -56.423923 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -234.323752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.323752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.323752 (E_RNA) where: Base-Base interactions energy: -142.887 where: short stacking energy: -85.434 Base-Backbone interact. energy: -0.005 local terms energy: -91.431920 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -25.976 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: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -200.139188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.139188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.139188 (E_RNA) where: Base-Base interactions energy: -116.032 where: short stacking energy: -60.486 Base-Backbone interact. energy: 0.910 local terms energy: -85.017557 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -14.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -188.665674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.665674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.665674 (E_RNA) where: Base-Base interactions energy: -114.608 where: short stacking energy: -51.998 Base-Backbone interact. energy: -1.533 local terms energy: -72.525374 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -9.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -175.339984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.339984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.339984 (E_RNA) where: Base-Base interactions energy: -97.962 where: short stacking energy: -44.707 Base-Backbone interact. energy: 0.552 local terms energy: -77.930454 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -111.379096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.379096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.379096 (E_RNA) where: Base-Base interactions energy: -62.980 where: short stacking energy: -25.927 Base-Backbone interact. energy: -1.147 local terms energy: -47.253033 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: 2.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -127.241063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.241063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.241063 (E_RNA) where: Base-Base interactions energy: -61.899 where: short stacking energy: -39.450 Base-Backbone interact. energy: -0.126 local terms energy: -65.216021 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -11.600 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: 17 Temperature: 1.200000 Total energy: -109.311697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.311697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.311697 (E_RNA) where: Base-Base interactions energy: -43.021 where: short stacking energy: -43.021 Base-Backbone interact. energy: -0.115 local terms energy: -66.176256 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -10.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -88.586707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.586707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.586707 (E_RNA) where: Base-Base interactions energy: -27.011 where: short stacking energy: -24.384 Base-Backbone interact. energy: -0.422 local terms energy: -61.154197 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -98.253273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.253273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.253273 (E_RNA) where: Base-Base interactions energy: -29.304 where: short stacking energy: -28.536 Base-Backbone interact. energy: -0.185 local terms energy: -68.763681 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -14.745 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: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -78.992672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.992672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.992672 (E_RNA) where: Base-Base interactions energy: -28.198 where: short stacking energy: -23.985 Base-Backbone interact. energy: 1.286 local terms energy: -52.081511 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: 1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -232.694553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.694553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.694553 (E_RNA) where: Base-Base interactions energy: -142.123 where: short stacking energy: -71.382 Base-Backbone interact. energy: -0.107 local terms energy: -90.464774 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -204.054960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.054960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.054960 (E_RNA) where: Base-Base interactions energy: -122.477 where: short stacking energy: -66.487 Base-Backbone interact. energy: -1.273 local terms energy: -80.304984 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -187.228888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.228888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.228888 (E_RNA) where: Base-Base interactions energy: -116.730 where: short stacking energy: -55.554 Base-Backbone interact. energy: -0.226 local terms energy: -70.273031 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -183.752841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.752841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.752841 (E_RNA) where: Base-Base interactions energy: -101.738 where: short stacking energy: -43.067 Base-Backbone interact. energy: -1.095 local terms energy: -80.920085 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -14.992 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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -116.168945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.168945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.168945 (E_RNA) where: Base-Base interactions energy: -55.681 where: short stacking energy: -53.006 Base-Backbone interact. energy: -0.199 local terms energy: -60.288097 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -118.241472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.241472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.241472 (E_RNA) where: Base-Base interactions energy: -46.300 where: short stacking energy: -46.300 Base-Backbone interact. energy: -0.396 local terms energy: -71.544991 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -11.977 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: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -114.327624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.327624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.327624 (E_RNA) where: Base-Base interactions energy: -49.216 where: short stacking energy: -47.581 Base-Backbone interact. energy: -0.077 local terms energy: -65.034856 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -91.334030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.334030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.334030 (E_RNA) where: Base-Base interactions energy: -30.431 where: short stacking energy: -28.874 Base-Backbone interact. energy: -0.002 local terms energy: -60.900882 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -90.420005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.420005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.420005 (E_RNA) where: Base-Base interactions energy: -28.027 where: short stacking energy: -28.027 Base-Backbone interact. energy: -0.027 local terms energy: -62.365973 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -96.245699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.245699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.245699 (E_RNA) where: Base-Base interactions energy: -35.860 where: short stacking energy: -29.382 Base-Backbone interact. energy: -0.116 local terms energy: -60.269764 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -231.273950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.273950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.273950 (E_RNA) where: Base-Base interactions energy: -142.113 where: short stacking energy: -74.826 Base-Backbone interact. energy: -1.065 local terms energy: -88.096337 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -212.806376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.806376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.806376 (E_RNA) where: Base-Base interactions energy: -128.952 where: short stacking energy: -61.449 Base-Backbone interact. energy: -0.137 local terms energy: -83.716978 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -196.272422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.272422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.272422 (E_RNA) where: Base-Base interactions energy: -129.396 where: short stacking energy: -44.084 Base-Backbone interact. energy: -1.031 local terms energy: -65.844496 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -9.844 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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -185.392147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.392147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.392147 (E_RNA) where: Base-Base interactions energy: -103.209 where: short stacking energy: -63.489 Base-Backbone interact. energy: -0.095 local terms energy: -82.088040 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -17.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -126.412469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.412469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.412469 (E_RNA) where: Base-Base interactions energy: -54.932 where: short stacking energy: -47.337 Base-Backbone interact. energy: -0.208 local terms energy: -71.272834 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -11.728 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: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -140.195320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.195320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.195320 (E_RNA) where: Base-Base interactions energy: -74.536 where: short stacking energy: -41.742 Base-Backbone interact. energy: 0.910 local terms energy: -66.569517 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -107.911981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.911981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.911981 (E_RNA) where: Base-Base interactions energy: -53.377 where: short stacking energy: -29.515 Base-Backbone interact. energy: -0.125 local terms energy: -54.410502 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -8.428 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -106.159236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.159236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.159236 (E_RNA) where: Base-Base interactions energy: -38.754 where: short stacking energy: -38.754 Base-Backbone interact. energy: -0.001 local terms energy: -67.403505 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -7.756 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: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -89.472863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.472863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.472863 (E_RNA) where: Base-Base interactions energy: -32.888 where: short stacking energy: -31.867 Base-Backbone interact. energy: 0.217 local terms energy: -56.802268 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -82.733915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.733915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.733915 (E_RNA) where: Base-Base interactions energy: -28.455 where: short stacking energy: -25.979 Base-Backbone interact. energy: -1.373 local terms energy: -52.906631 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -3.651 tors. eta vs tors. theta energy: -8.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -237.356967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.356967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.356967 (E_RNA) where: Base-Base interactions energy: -153.042 where: short stacking energy: -76.136 Base-Backbone interact. energy: -0.107 local terms energy: -84.207751 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -213.417676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.417676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.417676 (E_RNA) where: Base-Base interactions energy: -129.917 where: short stacking energy: -59.029 Base-Backbone interact. energy: -0.211 local terms energy: -83.290166 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -206.809672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.809672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.809672 (E_RNA) where: Base-Base interactions energy: -142.850 where: short stacking energy: -47.708 Base-Backbone interact. energy: -1.224 local terms energy: -62.735836 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -145.286265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.286265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.286265 (E_RNA) where: Base-Base interactions energy: -79.823 where: short stacking energy: -38.617 Base-Backbone interact. energy: -0.604 local terms energy: -64.858571 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -153.630816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.630816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.630816 (E_RNA) where: Base-Base interactions energy: -94.224 where: short stacking energy: -39.988 Base-Backbone interact. energy: -0.355 local terms energy: -59.051627 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -8.293 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: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -107.045900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.045900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.045900 (E_RNA) where: Base-Base interactions energy: -44.493 where: short stacking energy: -31.313 Base-Backbone interact. energy: -0.097 local terms energy: -62.455561 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -102.085535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.085535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.085535 (E_RNA) where: Base-Base interactions energy: -31.626 where: short stacking energy: -31.377 Base-Backbone interact. energy: -0.140 local terms energy: -70.319749 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -92.774641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.774641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.774641 (E_RNA) where: Base-Base interactions energy: -33.119 where: short stacking energy: -31.137 Base-Backbone interact. energy: -0.329 local terms energy: -59.327218 where: bonds (distance) C4'-P energy: -9.164 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -4.261 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: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -88.407164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.407164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.407164 (E_RNA) where: Base-Base interactions energy: -37.358 where: short stacking energy: -32.541 Base-Backbone interact. energy: -0.227 local terms energy: -50.821811 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -3.427 tors. eta vs tors. theta energy: -7.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -87.922936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.922936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.922936 (E_RNA) where: Base-Base interactions energy: -26.298 where: short stacking energy: -17.131 Base-Backbone interact. energy: -0.217 local terms energy: -61.408315 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -243.508398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.508398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.508398 (E_RNA) where: Base-Base interactions energy: -152.778 where: short stacking energy: -80.664 Base-Backbone interact. energy: -0.728 local terms energy: -90.002222 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -22.384 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: 21 Temperature: 0.950000 Total energy: -211.414158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.414158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.414158 (E_RNA) where: Base-Base interactions energy: -137.875 where: short stacking energy: -59.946 Base-Backbone interact. energy: -0.064 local terms energy: -73.475691 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -12.666 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: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -208.961058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.961058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.961058 (E_RNA) where: Base-Base interactions energy: -129.723 where: short stacking energy: -64.630 Base-Backbone interact. energy: 0.333 local terms energy: -79.571078 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -141.074146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.074146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.074146 (E_RNA) where: Base-Base interactions energy: -84.568 where: short stacking energy: -42.317 Base-Backbone interact. energy: -0.447 local terms energy: -56.059003 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -9.641 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -179.147092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.147092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.147092 (E_RNA) where: Base-Base interactions energy: -110.197 where: short stacking energy: -54.060 Base-Backbone interact. energy: -0.021 local terms energy: -68.929506 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -11.648 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: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -111.905545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.905545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.905545 (E_RNA) where: Base-Base interactions energy: -41.380 where: short stacking energy: -41.380 Base-Backbone interact. energy: -0.011 local terms energy: -70.514995 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -11.799 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: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -111.146975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.146975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.146975 (E_RNA) where: Base-Base interactions energy: -49.838 where: short stacking energy: -41.193 Base-Backbone interact. energy: -0.036 local terms energy: -61.273053 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -98.343563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.343563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.343563 (E_RNA) where: Base-Base interactions energy: -41.383 where: short stacking energy: -31.129 Base-Backbone interact. energy: -1.574 local terms energy: -55.386555 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -91.967548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.967548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.967548 (E_RNA) where: Base-Base interactions energy: -34.950 where: short stacking energy: -30.506 Base-Backbone interact. energy: -0.232 local terms energy: -56.786043 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -91.693099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.693099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.693099 (E_RNA) where: Base-Base interactions energy: -33.002 where: short stacking energy: -22.788 Base-Backbone interact. energy: -0.256 local terms energy: -58.435323 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: 0.481 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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -214.587232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.587232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.587232 (E_RNA) where: Base-Base interactions energy: -136.509 where: short stacking energy: -64.250 Base-Backbone interact. energy: -0.233 local terms energy: -77.844836 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -16.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -242.244079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.244079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.244079 (E_RNA) where: Base-Base interactions energy: -146.511 where: short stacking energy: -77.361 Base-Backbone interact. energy: -0.359 local terms energy: -95.374334 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -23.634 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: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -205.395648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.395648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.395648 (E_RNA) where: Base-Base interactions energy: -126.790 where: short stacking energy: -56.581 Base-Backbone interact. energy: -0.165 local terms energy: -78.439872 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -131.567774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.567774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.567774 (E_RNA) where: Base-Base interactions energy: -79.001 where: short stacking energy: -46.174 Base-Backbone interact. energy: -0.131 local terms energy: -52.436158 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -6.067 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: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -209.745964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.745964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.745964 (E_RNA) where: Base-Base interactions energy: -125.447 where: short stacking energy: -65.826 Base-Backbone interact. energy: 0.908 local terms energy: -85.207370 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -105.718008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.718008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.718008 (E_RNA) where: Base-Base interactions energy: -35.698 where: short stacking energy: -32.545 Base-Backbone interact. energy: 0.514 local terms energy: -70.534566 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -6.919 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: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -93.729206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.729206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.729206 (E_RNA) where: Base-Base interactions energy: -28.185 where: short stacking energy: -28.185 Base-Backbone interact. energy: -0.090 local terms energy: -65.454434 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -13.455 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: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -100.858495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.858495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.858495 (E_RNA) where: Base-Base interactions energy: -34.829 where: short stacking energy: -33.153 Base-Backbone interact. energy: 0.858 local terms energy: -66.887207 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -9.275 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: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -94.637984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.637984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.637984 (E_RNA) where: Base-Base interactions energy: -42.404 where: short stacking energy: -42.404 Base-Backbone interact. energy: -0.005 local terms energy: -52.228558 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -1.171 tors. eta vs tors. theta energy: -5.833 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: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -89.921993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.921993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.921993 (E_RNA) where: Base-Base interactions energy: -40.507 where: short stacking energy: -16.524 Base-Backbone interact. energy: 3.522 local terms energy: -52.936706 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: 0.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -217.782908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.782908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.782908 (E_RNA) where: Base-Base interactions energy: -135.070 where: short stacking energy: -55.287 Base-Backbone interact. energy: -0.093 local terms energy: -82.619705 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -235.140240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.140240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.140240 (E_RNA) where: Base-Base interactions energy: -140.740 where: short stacking energy: -87.505 Base-Backbone interact. energy: -0.052 local terms energy: -94.348962 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -26.279 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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -185.462300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.462300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.462300 (E_RNA) where: Base-Base interactions energy: -106.577 where: short stacking energy: -58.138 Base-Backbone interact. energy: -0.763 local terms energy: -78.123012 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -201.858337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.858337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.858337 (E_RNA) where: Base-Base interactions energy: -114.405 where: short stacking energy: -63.659 Base-Backbone interact. energy: -0.038 local terms energy: -87.415537 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -164.767276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.767276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.767276 (E_RNA) where: Base-Base interactions energy: -89.342 where: short stacking energy: -46.949 Base-Backbone interact. energy: -0.176 local terms energy: -75.249135 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -106.065785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.065785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.065785 (E_RNA) where: Base-Base interactions energy: -45.738 where: short stacking energy: -41.897 Base-Backbone interact. energy: -0.236 local terms energy: -60.092036 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -97.036244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.036244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.036244 (E_RNA) where: Base-Base interactions energy: -37.752 where: short stacking energy: -25.478 Base-Backbone interact. energy: -0.514 local terms energy: -58.770539 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: 1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -102.579855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.579855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.579855 (E_RNA) where: Base-Base interactions energy: -43.523 where: short stacking energy: -32.826 Base-Backbone interact. energy: -0.409 local terms energy: -58.648345 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: -9.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -97.639858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.639858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.639858 (E_RNA) where: Base-Base interactions energy: -44.282 where: short stacking energy: -32.071 Base-Backbone interact. energy: -0.109 local terms energy: -53.248181 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -81.649355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.649355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.649355 (E_RNA) where: Base-Base interactions energy: -31.643 where: short stacking energy: -20.750 Base-Backbone interact. energy: 0.368 local terms energy: -50.373992 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -241.783085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.783085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.783085 (E_RNA) where: Base-Base interactions energy: -150.863 where: short stacking energy: -75.608 Base-Backbone interact. energy: -0.795 local terms energy: -90.125078 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -25.145 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -208.667340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.667340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.667340 (E_RNA) where: Base-Base interactions energy: -135.116 where: short stacking energy: -58.587 Base-Backbone interact. energy: 0.605 local terms energy: -74.156017 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -11.610 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: 24 Temperature: 1.000000 Total energy: -213.273169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.273169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.273169 (E_RNA) where: Base-Base interactions energy: -128.454 where: short stacking energy: -61.094 Base-Backbone interact. energy: -0.337 local terms energy: -84.482670 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -196.101843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.101843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.101843 (E_RNA) where: Base-Base interactions energy: -123.776 where: short stacking energy: -50.206 Base-Backbone interact. energy: 0.959 local terms energy: -73.285270 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -13.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -149.869504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.869504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.869504 (E_RNA) where: Base-Base interactions energy: -74.094 where: short stacking energy: -49.854 Base-Backbone interact. energy: -0.064 local terms energy: -75.711354 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -104.332939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.332939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.332939 (E_RNA) where: Base-Base interactions energy: -32.542 where: short stacking energy: -31.293 Base-Backbone interact. energy: -0.103 local terms energy: -71.687430 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: -12.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -105.573212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.573212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.573212 (E_RNA) where: Base-Base interactions energy: -45.555 where: short stacking energy: -41.183 Base-Backbone interact. energy: -0.738 local terms energy: -59.280095 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -3.486 tors. eta vs tors. theta energy: -11.036 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: 24 Temperature: 1.250000 Total energy: -106.750727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.750727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.750727 (E_RNA) where: Base-Base interactions energy: -45.477 where: short stacking energy: -31.482 Base-Backbone interact. energy: -0.205 local terms energy: -61.069084 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -8.055 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: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -97.902101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.902101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.902101 (E_RNA) where: Base-Base interactions energy: -36.413 where: short stacking energy: -21.275 Base-Backbone interact. energy: 0.728 local terms energy: -62.216927 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -8.220 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: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -87.282022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.282022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.282022 (E_RNA) where: Base-Base interactions energy: -31.228 where: short stacking energy: -15.772 Base-Backbone interact. energy: -0.228 local terms energy: -55.825911 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -10.809 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: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -240.145545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.145545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.145545 (E_RNA) where: Base-Base interactions energy: -154.931 where: short stacking energy: -79.123 Base-Backbone interact. energy: -0.459 local terms energy: -84.756320 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -20.156 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: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -224.054108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.054108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.054108 (E_RNA) where: Base-Base interactions energy: -137.646 where: short stacking energy: -74.657 Base-Backbone interact. energy: -0.013 local terms energy: -86.395781 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -183.800337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.800337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.800337 (E_RNA) where: Base-Base interactions energy: -117.537 where: short stacking energy: -50.977 Base-Backbone interact. energy: -0.475 local terms energy: -65.788597 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -201.718033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.718033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.718033 (E_RNA) where: Base-Base interactions energy: -127.464 where: short stacking energy: -48.513 Base-Backbone interact. energy: -0.033 local terms energy: -74.221328 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -17.809 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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -118.791239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.791239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.791239 (E_RNA) where: Base-Base interactions energy: -57.921 where: short stacking energy: -32.333 Base-Backbone interact. energy: -0.486 local terms energy: -60.383816 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -114.626633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.626633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.626633 (E_RNA) where: Base-Base interactions energy: -49.307 where: short stacking energy: -40.649 Base-Backbone interact. energy: -0.091 local terms energy: -65.228439 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -11.715 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: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -95.319941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.319941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.319941 (E_RNA) where: Base-Base interactions energy: -36.816 where: short stacking energy: -33.465 Base-Backbone interact. energy: -0.151 local terms energy: -58.353089 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -7.372 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: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -91.308848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.308848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.308848 (E_RNA) where: Base-Base interactions energy: -26.739 where: short stacking energy: -26.739 Base-Backbone interact. energy: -0.095 local terms energy: -64.474511 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -87.023009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.023009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.023009 (E_RNA) where: Base-Base interactions energy: -27.524 where: short stacking energy: -27.524 Base-Backbone interact. energy: -0.251 local terms energy: -59.247724 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -6.908 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: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -78.403649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.403649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.403649 (E_RNA) where: Base-Base interactions energy: -24.187 where: short stacking energy: -20.394 Base-Backbone interact. energy: 0.255 local terms energy: -54.471736 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: 4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -230.274308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.274308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.274308 (E_RNA) where: Base-Base interactions energy: -143.843 where: short stacking energy: -79.747 Base-Backbone interact. energy: -0.003 local terms energy: -86.428018 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -240.131509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.131509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.131509 (E_RNA) where: Base-Base interactions energy: -148.041 where: short stacking energy: -80.626 Base-Backbone interact. energy: -0.054 local terms energy: -92.035680 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -185.822426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.822426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.822426 (E_RNA) where: Base-Base interactions energy: -106.248 where: short stacking energy: -52.750 Base-Backbone interact. energy: -1.235 local terms energy: -78.339492 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -186.030264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.030264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.030264 (E_RNA) where: Base-Base interactions energy: -122.481 where: short stacking energy: -41.703 Base-Backbone interact. energy: 0.500 local terms energy: -64.049971 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -125.512765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.512765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.512765 (E_RNA) where: Base-Base interactions energy: -65.308 where: short stacking energy: -28.853 Base-Backbone interact. energy: -0.228 local terms energy: -59.976725 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -95.918425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.918425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.918425 (E_RNA) where: Base-Base interactions energy: -27.020 where: short stacking energy: -22.373 Base-Backbone interact. energy: -1.686 local terms energy: -67.212143 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -103.704542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.704542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.704542 (E_RNA) where: Base-Base interactions energy: -37.666 where: short stacking energy: -29.720 Base-Backbone interact. energy: -0.123 local terms energy: -65.914845 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -88.808088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.808088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.808088 (E_RNA) where: Base-Base interactions energy: -33.643 where: short stacking energy: -28.819 Base-Backbone interact. energy: -0.226 local terms energy: -54.939601 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -91.651886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.651886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.651886 (E_RNA) where: Base-Base interactions energy: -36.358 where: short stacking energy: -35.798 Base-Backbone interact. energy: -0.104 local terms energy: -55.189507 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -89.370396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.370396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.370396 (E_RNA) where: Base-Base interactions energy: -40.310 where: short stacking energy: -29.178 Base-Backbone interact. energy: -0.122 local terms energy: -48.938142 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -8.861 flat angles P-C4'-P energy: -1.416 tors. eta vs tors. theta energy: -3.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -230.876641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.876641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.876641 (E_RNA) where: Base-Base interactions energy: -138.779 where: short stacking energy: -84.370 Base-Backbone interact. energy: -0.660 local terms energy: -91.437607 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -240.911811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.911811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.911811 (E_RNA) where: Base-Base interactions energy: -148.513 where: short stacking energy: -86.365 Base-Backbone interact. energy: -0.001 local terms energy: -92.398571 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -184.140325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.140325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.140325 (E_RNA) where: Base-Base interactions energy: -108.010 where: short stacking energy: -55.377 Base-Backbone interact. energy: 1.208 local terms energy: -77.337900 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -14.354 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: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -174.055207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.055207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.055207 (E_RNA) where: Base-Base interactions energy: -112.313 where: short stacking energy: -48.530 Base-Backbone interact. energy: 0.193 local terms energy: -61.935242 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -111.241265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.241265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.241265 (E_RNA) where: Base-Base interactions energy: -49.959 where: short stacking energy: -28.971 Base-Backbone interact. energy: 0.507 local terms energy: -61.789877 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: 4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -106.277796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.277796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.277796 (E_RNA) where: Base-Base interactions energy: -36.308 where: short stacking energy: -36.308 Base-Backbone interact. energy: -0.080 local terms energy: -69.889650 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -6.895 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: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -100.466186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.466186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.466186 (E_RNA) where: Base-Base interactions energy: -48.351 where: short stacking energy: -15.064 Base-Backbone interact. energy: 0.854 local terms energy: -52.969485 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: 5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -103.341584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.341584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.341584 (E_RNA) where: Base-Base interactions energy: -43.300 where: short stacking energy: -31.056 Base-Backbone interact. energy: -1.201 local terms energy: -58.841341 where: bonds (distance) C4'-P energy: -10.196 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -4.871 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -94.948852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.948852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.948852 (E_RNA) where: Base-Base interactions energy: -27.971 where: short stacking energy: -27.971 Base-Backbone interact. energy: -0.019 local terms energy: -66.958248 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -85.046187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.046187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.046187 (E_RNA) where: Base-Base interactions energy: -30.323 where: short stacking energy: -29.333 Base-Backbone interact. energy: -0.071 local terms energy: -54.651347 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -237.656060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.656060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.656060 (E_RNA) where: Base-Base interactions energy: -147.726 where: short stacking energy: -80.862 Base-Backbone interact. energy: -0.049 local terms energy: -89.880909 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -22.653 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: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -230.584243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.584243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.584243 (E_RNA) where: Base-Base interactions energy: -137.831 where: short stacking energy: -71.704 Base-Backbone interact. energy: -0.104 local terms energy: -92.648917 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -199.185362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.185362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.185362 (E_RNA) where: Base-Base interactions energy: -127.345 where: short stacking energy: -51.608 Base-Backbone interact. energy: -0.240 local terms energy: -71.600458 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -184.970916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.970916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.970916 (E_RNA) where: Base-Base interactions energy: -108.036 where: short stacking energy: -53.155 Base-Backbone interact. energy: -0.374 local terms energy: -76.561552 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -119.825393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.825393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.825393 (E_RNA) where: Base-Base interactions energy: -40.795 where: short stacking energy: -39.803 Base-Backbone interact. energy: -0.047 local terms energy: -78.983586 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -110.779550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.779550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.779550 (E_RNA) where: Base-Base interactions energy: -45.017 where: short stacking energy: -31.582 Base-Backbone interact. energy: -0.597 local terms energy: -65.165681 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -8.511 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -90.206698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.206698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.206698 (E_RNA) where: Base-Base interactions energy: -44.122 where: short stacking energy: -33.307 Base-Backbone interact. energy: -0.049 local terms energy: -46.035714 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: 0.256 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: 28 Temperature: 1.250000 Total energy: -95.025363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.025363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.025363 (E_RNA) where: Base-Base interactions energy: -36.024 where: short stacking energy: -28.285 Base-Backbone interact. energy: 0.465 local terms energy: -59.465597 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -10.862 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -94.022953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.022953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.022953 (E_RNA) where: Base-Base interactions energy: -33.485 where: short stacking energy: -31.093 Base-Backbone interact. energy: -0.371 local terms energy: -60.167432 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -96.031702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.031702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.031702 (E_RNA) where: Base-Base interactions energy: -39.860 where: short stacking energy: -31.039 Base-Backbone interact. energy: -0.516 local terms energy: -55.655684 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -233.076822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.076822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.076822 (E_RNA) where: Base-Base interactions energy: -141.233 where: short stacking energy: -77.851 Base-Backbone interact. energy: -0.004 local terms energy: -91.840472 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -21.660 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: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -234.486578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.486578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.486578 (E_RNA) where: Base-Base interactions energy: -137.577 where: short stacking energy: -84.568 Base-Backbone interact. energy: -0.731 local terms energy: -96.178631 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -210.920498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.920498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.920498 (E_RNA) where: Base-Base interactions energy: -130.597 where: short stacking energy: -66.151 Base-Backbone interact. energy: -0.153 local terms energy: -80.170300 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -18.927 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: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -173.023002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.023002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.023002 (E_RNA) where: Base-Base interactions energy: -94.395 where: short stacking energy: -48.677 Base-Backbone interact. energy: -0.536 local terms energy: -78.091348 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -15.367 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: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -115.801212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.801212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.801212 (E_RNA) where: Base-Base interactions energy: -39.450 where: short stacking energy: -35.327 Base-Backbone interact. energy: -0.171 local terms energy: -76.180657 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -13.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -111.086549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.086549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.086549 (E_RNA) where: Base-Base interactions energy: -55.255 where: short stacking energy: -39.382 Base-Backbone interact. energy: -0.625 local terms energy: -55.206253 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -98.307689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.307689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.307689 (E_RNA) where: Base-Base interactions energy: -31.855 where: short stacking energy: -31.855 Base-Backbone interact. energy: -0.279 local terms energy: -66.173258 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -89.302958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.302958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.302958 (E_RNA) where: Base-Base interactions energy: -24.725 where: short stacking energy: -24.725 Base-Backbone interact. energy: -0.040 local terms energy: -64.537192 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -92.018218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.018218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.018218 (E_RNA) where: Base-Base interactions energy: -38.245 where: short stacking energy: -23.438 Base-Backbone interact. energy: -0.374 local terms energy: -53.399721 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: 2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -95.171934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.171934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.171934 (E_RNA) where: Base-Base interactions energy: -41.806 where: short stacking energy: -34.761 Base-Backbone interact. energy: 0.393 local terms energy: -53.758449 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -4.209 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -237.345079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.345079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.345079 (E_RNA) where: Base-Base interactions energy: -146.388 where: short stacking energy: -80.173 Base-Backbone interact. energy: -0.083 local terms energy: -90.874046 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -22.905 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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -231.677019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.677019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.677019 (E_RNA) where: Base-Base interactions energy: -144.388 where: short stacking energy: -85.410 Base-Backbone interact. energy: -0.011 local terms energy: -87.277845 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -26.019 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: 30 Temperature: 1.000000 Total energy: -197.883441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.883441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.883441 (E_RNA) where: Base-Base interactions energy: -121.102 where: short stacking energy: -65.393 Base-Backbone interact. energy: -0.040 local terms energy: -76.741318 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -155.626990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.626990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.626990 (E_RNA) where: Base-Base interactions energy: -83.896 where: short stacking energy: -42.164 Base-Backbone interact. energy: -0.110 local terms energy: -71.621068 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -14.997 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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -106.261576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.261576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.261576 (E_RNA) where: Base-Base interactions energy: -39.761 where: short stacking energy: -39.761 Base-Backbone interact. energy: -0.098 local terms energy: -66.402687 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -4.308 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: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -103.873696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.873696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.873696 (E_RNA) where: Base-Base interactions energy: -53.425 where: short stacking energy: -40.286 Base-Backbone interact. energy: 0.293 local terms energy: -50.741898 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -10.143 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -93.744510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.744510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.744510 (E_RNA) where: Base-Base interactions energy: -32.968 where: short stacking energy: -25.199 Base-Backbone interact. energy: -0.047 local terms energy: -60.729448 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -90.307513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.307513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.307513 (E_RNA) where: Base-Base interactions energy: -24.780 where: short stacking energy: -24.162 Base-Backbone interact. energy: 0.632 local terms energy: -66.159312 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -92.450224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.450224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.450224 (E_RNA) where: Base-Base interactions energy: -33.434 where: short stacking energy: -31.808 Base-Backbone interact. energy: -0.357 local terms energy: -58.660192 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -5.702 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: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -82.877305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.877305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.877305 (E_RNA) where: Base-Base interactions energy: -22.808 where: short stacking energy: -21.928 Base-Backbone interact. energy: -0.511 local terms energy: -59.558565 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: 2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -231.074807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.074807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.074807 (E_RNA) where: Base-Base interactions energy: -139.542 where: short stacking energy: -75.513 Base-Backbone interact. energy: -0.128 local terms energy: -91.403926 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -229.760125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.760125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.760125 (E_RNA) where: Base-Base interactions energy: -143.904 where: short stacking energy: -80.065 Base-Backbone interact. energy: -0.003 local terms energy: -85.853275 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -195.135496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.135496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.135496 (E_RNA) where: Base-Base interactions energy: -118.017 where: short stacking energy: -63.735 Base-Backbone interact. energy: -0.121 local terms energy: -76.997772 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -17.264 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: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -135.510828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.510828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.510828 (E_RNA) where: Base-Base interactions energy: -59.783 where: short stacking energy: -42.305 Base-Backbone interact. energy: -0.306 local terms energy: -75.421394 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -158.828978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.828978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.828978 (E_RNA) where: Base-Base interactions energy: -81.388 where: short stacking energy: -45.118 Base-Backbone interact. energy: -0.751 local terms energy: -76.690184 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -117.760771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.760771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.760771 (E_RNA) where: Base-Base interactions energy: -44.104 where: short stacking energy: -33.299 Base-Backbone interact. energy: -0.099 local terms energy: -73.557174 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -108.103482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.103482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.103482 (E_RNA) where: Base-Base interactions energy: -42.674 where: short stacking energy: -37.198 Base-Backbone interact. energy: 0.222 local terms energy: -65.652037 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -128.546007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.546007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.546007 (E_RNA) where: Base-Base interactions energy: -63.379 where: short stacking energy: -32.967 Base-Backbone interact. energy: -0.369 local terms energy: -64.797770 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -5.691 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: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -97.730878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.730878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.730878 (E_RNA) where: Base-Base interactions energy: -40.042 where: short stacking energy: -40.042 Base-Backbone interact. energy: -0.155 local terms energy: -57.534126 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -8.859 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -5.726 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: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -82.248873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.248873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.248873 (E_RNA) where: Base-Base interactions energy: -30.091 where: short stacking energy: -28.875 Base-Backbone interact. energy: 0.102 local terms energy: -52.259743 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -233.606808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.606808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.606808 (E_RNA) where: Base-Base interactions energy: -143.518 where: short stacking energy: -80.401 Base-Backbone interact. energy: -0.028 local terms energy: -90.060799 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -215.721824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.721824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.721824 (E_RNA) where: Base-Base interactions energy: -128.230 where: short stacking energy: -69.409 Base-Backbone interact. energy: 0.171 local terms energy: -87.662177 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -18.156 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: 32 Temperature: 1.000000 Total energy: -197.717949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.717949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.717949 (E_RNA) where: Base-Base interactions energy: -131.316 where: short stacking energy: -53.928 Base-Backbone interact. energy: 0.007 local terms energy: -66.409235 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -11.227 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -11.695 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: 32 Temperature: 1.050000 Total energy: -124.775470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.775470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.775470 (E_RNA) where: Base-Base interactions energy: -64.275 where: short stacking energy: -40.808 Base-Backbone interact. energy: -2.291 local terms energy: -58.209302 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -149.182793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.182793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.182793 (E_RNA) where: Base-Base interactions energy: -80.911 where: short stacking energy: -46.587 Base-Backbone interact. energy: -0.163 local terms energy: -68.109230 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -12.655 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: 32 Temperature: 1.150000 Total energy: -98.840890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.840890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.840890 (E_RNA) where: Base-Base interactions energy: -35.376 where: short stacking energy: -34.706 Base-Backbone interact. energy: 0.435 local terms energy: -63.900487 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -132.971577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.971577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.971577 (E_RNA) where: Base-Base interactions energy: -70.665 where: short stacking energy: -31.108 Base-Backbone interact. energy: -0.280 local terms energy: -62.025661 where: bonds (distance) C4'-P energy: -10.175 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -5.234 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: 32 Temperature: 1.250000 Total energy: -91.173673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.173673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.173673 (E_RNA) where: Base-Base interactions energy: -38.256 where: short stacking energy: -29.032 Base-Backbone interact. energy: -0.309 local terms energy: -52.607953 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -0.106 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: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -76.072967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.072967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.072967 (E_RNA) where: Base-Base interactions energy: -21.331 where: short stacking energy: -21.431 Base-Backbone interact. energy: -0.430 local terms energy: -54.311964 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -10.227 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: 1.713 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: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -82.605750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.605750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.605750 (E_RNA) where: Base-Base interactions energy: -27.228 where: short stacking energy: -26.576 Base-Backbone interact. energy: -0.044 local terms energy: -55.334192 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -5.233 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: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -243.807064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.807064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.807064 (E_RNA) where: Base-Base interactions energy: -147.985 where: short stacking energy: -85.043 Base-Backbone interact. energy: -0.359 local terms energy: -95.463439 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -25.284 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: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -202.918587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.918587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.918587 (E_RNA) where: Base-Base interactions energy: -113.955 where: short stacking energy: -59.611 Base-Backbone interact. energy: -0.078 local terms energy: -88.884772 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -24.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -182.853339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.853339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.853339 (E_RNA) where: Base-Base interactions energy: -105.326 where: short stacking energy: -61.597 Base-Backbone interact. energy: -0.415 local terms energy: -77.112024 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -113.796853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.796853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.796853 (E_RNA) where: Base-Base interactions energy: -52.798 where: short stacking energy: -35.327 Base-Backbone interact. energy: -0.995 local terms energy: -60.003684 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -116.847357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.847357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.847357 (E_RNA) where: Base-Base interactions energy: -48.226 where: short stacking energy: -23.410 Base-Backbone interact. energy: -0.689 local terms energy: -67.932078 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -2.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -150.555679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.555679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.555679 (E_RNA) where: Base-Base interactions energy: -79.494 where: short stacking energy: -59.727 Base-Backbone interact. energy: -0.067 local terms energy: -70.994520 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -99.266560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.266560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.266560 (E_RNA) where: Base-Base interactions energy: -36.075 where: short stacking energy: -36.075 Base-Backbone interact. energy: -0.081 local terms energy: -63.110585 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -11.231 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -86.006608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.006608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.006608 (E_RNA) where: Base-Base interactions energy: -34.696 where: short stacking energy: -30.895 Base-Backbone interact. energy: 0.928 local terms energy: -52.238033 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: 1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -93.857027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.857027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.857027 (E_RNA) where: Base-Base interactions energy: -40.072 where: short stacking energy: -34.041 Base-Backbone interact. energy: -0.239 local terms energy: -53.545957 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -92.155893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.155893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.155893 (E_RNA) where: Base-Base interactions energy: -36.084 where: short stacking energy: -21.421 Base-Backbone interact. energy: -0.088 local terms energy: -55.984303 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -8.758 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -5.363 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: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -239.011859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.011859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.011859 (E_RNA) where: Base-Base interactions energy: -145.887 where: short stacking energy: -83.391 Base-Backbone interact. energy: -2.361 local terms energy: -90.764302 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -25.520 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: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -210.786519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.786519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.786519 (E_RNA) where: Base-Base interactions energy: -129.569 where: short stacking energy: -74.790 Base-Backbone interact. energy: -0.047 local terms energy: -81.170311 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -197.786925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.786925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.786925 (E_RNA) where: Base-Base interactions energy: -110.860 where: short stacking energy: -67.936 Base-Backbone interact. energy: -1.160 local terms energy: -85.767776 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -22.501 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: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -128.633302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.633302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.633302 (E_RNA) where: Base-Base interactions energy: -62.497 where: short stacking energy: -56.490 Base-Backbone interact. energy: -0.010 local terms energy: -66.126607 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -9.154 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -11.588 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: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -143.421078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.421078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.421078 (E_RNA) where: Base-Base interactions energy: -77.654 where: short stacking energy: -44.669 Base-Backbone interact. energy: -0.056 local terms energy: -65.711150 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -98.967523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.967523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.967523 (E_RNA) where: Base-Base interactions energy: -31.187 where: short stacking energy: -31.187 Base-Backbone interact. energy: -0.100 local terms energy: -67.680337 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -6.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -107.923504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.923504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.923504 (E_RNA) where: Base-Base interactions energy: -48.436 where: short stacking energy: -44.194 Base-Backbone interact. energy: -0.421 local terms energy: -59.066000 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -87.954169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.954169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.954169 (E_RNA) where: Base-Base interactions energy: -32.975 where: short stacking energy: -26.194 Base-Backbone interact. energy: -0.907 local terms energy: -54.071774 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -8.795 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: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -81.234993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.234993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.234993 (E_RNA) where: Base-Base interactions energy: -25.002 where: short stacking energy: -17.113 Base-Backbone interact. energy: 1.245 local terms energy: -57.477753 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -79.941346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.941346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.941346 (E_RNA) where: Base-Base interactions energy: -27.587 where: short stacking energy: -16.506 Base-Backbone interact. energy: -0.233 local terms energy: -52.121429 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -10.715 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -230.844110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.844110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.844110 (E_RNA) where: Base-Base interactions energy: -144.187 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.071 local terms energy: -86.586234 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -226.615546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.615546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.615546 (E_RNA) where: Base-Base interactions energy: -138.732 where: short stacking energy: -80.818 Base-Backbone interact. energy: -1.292 local terms energy: -86.591783 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -194.894053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.894053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.894053 (E_RNA) where: Base-Base interactions energy: -122.298 where: short stacking energy: -59.148 Base-Backbone interact. energy: -0.149 local terms energy: -72.447677 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -14.600 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: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -131.107837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.107837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.107837 (E_RNA) where: Base-Base interactions energy: -55.540 where: short stacking energy: -43.503 Base-Backbone interact. energy: -0.021 local terms energy: -75.547244 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -116.728604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.728604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.728604 (E_RNA) where: Base-Base interactions energy: -36.698 where: short stacking energy: -36.698 Base-Backbone interact. energy: -0.130 local terms energy: -79.901427 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -116.378121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.378121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.378121 (E_RNA) where: Base-Base interactions energy: -49.390 where: short stacking energy: -31.002 Base-Backbone interact. energy: -0.116 local terms energy: -66.872176 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -5.683 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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -109.472095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.472095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.472095 (E_RNA) where: Base-Base interactions energy: -57.423 where: short stacking energy: -27.895 Base-Backbone interact. energy: -0.243 local terms energy: -51.805923 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -3.021 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: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -94.117423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.117423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.117423 (E_RNA) where: Base-Base interactions energy: -39.283 where: short stacking energy: -29.846 Base-Backbone interact. energy: -0.185 local terms energy: -54.648873 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -95.253699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.253699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.253699 (E_RNA) where: Base-Base interactions energy: -35.383 where: short stacking energy: -35.383 Base-Backbone interact. energy: -0.915 local terms energy: -58.955114 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -81.301622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.301622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.301622 (E_RNA) where: Base-Base interactions energy: -24.303 where: short stacking energy: -24.192 Base-Backbone interact. energy: -0.453 local terms energy: -56.545976 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: 0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -226.284186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.284186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.284186 (E_RNA) where: Base-Base interactions energy: -137.856 where: short stacking energy: -78.293 Base-Backbone interact. energy: -0.263 local terms energy: -88.165650 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -241.709422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.709422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.709422 (E_RNA) where: Base-Base interactions energy: -151.802 where: short stacking energy: -79.031 Base-Backbone interact. energy: -0.166 local terms energy: -89.741041 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -22.639 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: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -181.578340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.578340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.578340 (E_RNA) where: Base-Base interactions energy: -105.404 where: short stacking energy: -49.852 Base-Backbone interact. energy: -0.775 local terms energy: -75.398651 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -147.100342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.100342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.100342 (E_RNA) where: Base-Base interactions energy: -65.634 where: short stacking energy: -62.082 Base-Backbone interact. energy: -0.081 local terms energy: -81.385375 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -18.646 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: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -102.724805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.724805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.724805 (E_RNA) where: Base-Base interactions energy: -38.598 where: short stacking energy: -38.598 Base-Backbone interact. energy: 0.614 local terms energy: -64.740972 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -5.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -122.959074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.959074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.959074 (E_RNA) where: Base-Base interactions energy: -55.623 where: short stacking energy: -45.622 Base-Backbone interact. energy: -1.398 local terms energy: -65.937647 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -95.023665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.023665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.023665 (E_RNA) where: Base-Base interactions energy: -37.732 where: short stacking energy: -28.801 Base-Backbone interact. energy: -0.176 local terms energy: -57.115064 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: 3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -105.251513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.251513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.251513 (E_RNA) where: Base-Base interactions energy: -50.556 where: short stacking energy: -37.071 Base-Backbone interact. energy: -0.300 local terms energy: -54.394808 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -87.137984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.137984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.137984 (E_RNA) where: Base-Base interactions energy: -25.359 where: short stacking energy: -24.843 Base-Backbone interact. energy: -0.361 local terms energy: -61.418898 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -11.452 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -87.253649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.253649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.253649 (E_RNA) where: Base-Base interactions energy: -43.073 where: short stacking energy: -16.190 Base-Backbone interact. energy: -0.538 local terms energy: -43.641879 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -7.223 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: 7.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -228.785842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.785842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.785842 (E_RNA) where: Base-Base interactions energy: -143.850 where: short stacking energy: -78.574 Base-Backbone interact. energy: -0.077 local terms energy: -84.858246 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -236.124401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.124401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.124401 (E_RNA) where: Base-Base interactions energy: -139.524 where: short stacking energy: -79.956 Base-Backbone interact. energy: -0.176 local terms energy: -96.424656 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -175.836645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.836645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.836645 (E_RNA) where: Base-Base interactions energy: -103.375 where: short stacking energy: -53.521 Base-Backbone interact. energy: 0.250 local terms energy: -72.712046 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -10.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -111.641727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.641727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.641727 (E_RNA) where: Base-Base interactions energy: -45.762 where: short stacking energy: -44.636 Base-Backbone interact. energy: -0.098 local terms energy: -65.781750 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -5.859 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: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -100.731998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.731998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.731998 (E_RNA) where: Base-Base interactions energy: -31.185 where: short stacking energy: -31.185 Base-Backbone interact. energy: -0.033 local terms energy: -69.513373 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -5.101 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: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -98.129987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.129987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.129987 (E_RNA) where: Base-Base interactions energy: -28.842 where: short stacking energy: -28.842 Base-Backbone interact. energy: -0.002 local terms energy: -69.285757 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: 0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -95.419107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.419107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.419107 (E_RNA) where: Base-Base interactions energy: -39.019 where: short stacking energy: -34.029 Base-Backbone interact. energy: -0.165 local terms energy: -56.234874 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -89.130205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.130205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.130205 (E_RNA) where: Base-Base interactions energy: -30.497 where: short stacking energy: -28.848 Base-Backbone interact. energy: -0.106 local terms energy: -58.527552 where: bonds (distance) C4'-P energy: -9.708 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -3.883 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: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -85.348199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.348199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.348199 (E_RNA) where: Base-Base interactions energy: -33.052 where: short stacking energy: -33.052 Base-Backbone interact. energy: -0.346 local terms energy: -51.950276 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -3.530 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: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -84.330367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.330367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.330367 (E_RNA) where: Base-Base interactions energy: -24.081 where: short stacking energy: -23.965 Base-Backbone interact. energy: -0.106 local terms energy: -60.142998 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -240.168079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.168079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.168079 (E_RNA) where: Base-Base interactions energy: -148.572 where: short stacking energy: -80.481 Base-Backbone interact. energy: -0.152 local terms energy: -91.444016 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -230.547294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.547294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.547294 (E_RNA) where: Base-Base interactions energy: -138.231 where: short stacking energy: -81.667 Base-Backbone interact. energy: -0.007 local terms energy: -92.310072 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -197.369499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.369499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.369499 (E_RNA) where: Base-Base interactions energy: -117.557 where: short stacking energy: -67.376 Base-Backbone interact. energy: -0.007 local terms energy: -79.805728 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -18.307 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: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -124.986013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.986013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.986013 (E_RNA) where: Base-Base interactions energy: -57.077 where: short stacking energy: -43.458 Base-Backbone interact. energy: -0.135 local terms energy: -67.773839 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -101.419331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.419331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.419331 (E_RNA) where: Base-Base interactions energy: -43.132 where: short stacking energy: -36.819 Base-Backbone interact. energy: -0.092 local terms energy: -58.194949 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -9.246 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: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -117.862218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.862218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.862218 (E_RNA) where: Base-Base interactions energy: -57.635 where: short stacking energy: -34.345 Base-Backbone interact. energy: -0.230 local terms energy: -59.996901 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: 0.731 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: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -95.704876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.704876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.704876 (E_RNA) where: Base-Base interactions energy: -33.132 where: short stacking energy: -33.132 Base-Backbone interact. energy: -0.234 local terms energy: -62.338733 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -11.729 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -87.614690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.614690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.614690 (E_RNA) where: Base-Base interactions energy: -31.065 where: short stacking energy: -31.065 Base-Backbone interact. energy: -1.210 local terms energy: -55.340396 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -6.043 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -5.194 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: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -95.955342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.955342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.955342 (E_RNA) where: Base-Base interactions energy: -37.090 where: short stacking energy: -27.927 Base-Backbone interact. energy: -0.042 local terms energy: -58.822514 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -3.481 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -90.682454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.682454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.682454 (E_RNA) where: Base-Base interactions energy: -37.838 where: short stacking energy: -27.017 Base-Backbone interact. energy: 0.823 local terms energy: -53.667878 where: bonds (distance) C4'-P energy: -9.126 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -241.551619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.551619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.551619 (E_RNA) where: Base-Base interactions energy: -146.902 where: short stacking energy: -74.624 Base-Backbone interact. energy: -0.064 local terms energy: -94.585433 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -23.538 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: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -234.374302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.374302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.374302 (E_RNA) where: Base-Base interactions energy: -146.101 where: short stacking energy: -75.992 Base-Backbone interact. energy: -0.014 local terms energy: -88.259110 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -212.090857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.090857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.090857 (E_RNA) where: Base-Base interactions energy: -127.403 where: short stacking energy: -69.052 Base-Backbone interact. energy: -0.011 local terms energy: -84.677127 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -17.031 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: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -131.494177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.494177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.494177 (E_RNA) where: Base-Base interactions energy: -52.627 where: short stacking energy: -49.942 Base-Backbone interact. energy: -1.771 local terms energy: -77.096263 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -7.781 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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -128.437284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.437284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.437284 (E_RNA) where: Base-Base interactions energy: -68.154 where: short stacking energy: -52.704 Base-Backbone interact. energy: 0.752 local terms energy: -61.035711 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -0.534 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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -122.921387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.921387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.921387 (E_RNA) where: Base-Base interactions energy: -61.341 where: short stacking energy: -44.602 Base-Backbone interact. energy: -0.125 local terms energy: -61.454638 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -103.601845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.601845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.601845 (E_RNA) where: Base-Base interactions energy: -37.389 where: short stacking energy: -20.777 Base-Backbone interact. energy: -0.859 local terms energy: -65.354025 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -84.767925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.767925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.767925 (E_RNA) where: Base-Base interactions energy: -28.510 where: short stacking energy: -28.510 Base-Backbone interact. energy: 3.114 local terms energy: -59.372143 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: 0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -82.867673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.867673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.867673 (E_RNA) where: Base-Base interactions energy: -26.397 where: short stacking energy: -20.382 Base-Backbone interact. energy: -0.537 local terms energy: -55.933892 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -3.596 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: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -88.051046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.051046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.051046 (E_RNA) where: Base-Base interactions energy: -34.012 where: short stacking energy: -21.888 Base-Backbone interact. energy: -0.577 local terms energy: -53.461732 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -4.260 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -239.729136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.729136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.729136 (E_RNA) where: Base-Base interactions energy: -145.855 where: short stacking energy: -83.497 Base-Backbone interact. energy: -0.091 local terms energy: -93.783452 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -241.308334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.308334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.308334 (E_RNA) where: Base-Base interactions energy: -143.747 where: short stacking energy: -82.447 Base-Backbone interact. energy: -0.004 local terms energy: -97.557569 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -23.044 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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -135.325106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.325106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.325106 (E_RNA) where: Base-Base interactions energy: -64.693 where: short stacking energy: -43.748 Base-Backbone interact. energy: 0.322 local terms energy: -70.954259 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -13.468 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -187.823412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.823412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.823412 (E_RNA) where: Base-Base interactions energy: -114.157 where: short stacking energy: -65.483 Base-Backbone interact. energy: -0.009 local terms energy: -73.656868 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -14.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -129.068088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.068088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.068088 (E_RNA) where: Base-Base interactions energy: -58.218 where: short stacking energy: -42.245 Base-Backbone interact. energy: -0.338 local terms energy: -70.511780 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -10.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -103.441025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.441025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.441025 (E_RNA) where: Base-Base interactions energy: -46.583 where: short stacking energy: -31.947 Base-Backbone interact. energy: -0.536 local terms energy: -56.322076 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -90.520345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.520345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.520345 (E_RNA) where: Base-Base interactions energy: -31.187 where: short stacking energy: -23.969 Base-Backbone interact. energy: -0.107 local terms energy: -59.226499 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -88.629911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.629911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.629911 (E_RNA) where: Base-Base interactions energy: -37.460 where: short stacking energy: -29.349 Base-Backbone interact. energy: -0.163 local terms energy: -51.006861 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -97.494701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.494701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.494701 (E_RNA) where: Base-Base interactions energy: -45.862 where: short stacking energy: -21.774 Base-Backbone interact. energy: -0.950 local terms energy: -50.682594 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -2.384 tors. eta vs tors. theta energy: -1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -77.667212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.667212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.667212 (E_RNA) where: Base-Base interactions energy: -30.092 where: short stacking energy: -15.191 Base-Backbone interact. energy: -0.246 local terms energy: -47.329049 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -11.413 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -241.370342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.370342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.370342 (E_RNA) where: Base-Base interactions energy: -153.071 where: short stacking energy: -87.831 Base-Backbone interact. energy: -0.001 local terms energy: -88.299056 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -229.005576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.005576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.005576 (E_RNA) where: Base-Base interactions energy: -144.725 where: short stacking energy: -74.217 Base-Backbone interact. energy: -0.150 local terms energy: -84.130772 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -24.912 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -155.494905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.494905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.494905 (E_RNA) where: Base-Base interactions energy: -88.854 where: short stacking energy: -58.200 Base-Backbone interact. energy: 0.701 local terms energy: -67.342582 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -211.858251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.858251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.858251 (E_RNA) where: Base-Base interactions energy: -122.214 where: short stacking energy: -69.384 Base-Backbone interact. energy: -0.094 local terms energy: -89.550073 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -128.481322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.481322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.481322 (E_RNA) where: Base-Base interactions energy: -64.378 where: short stacking energy: -40.474 Base-Backbone interact. energy: -0.821 local terms energy: -63.282687 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -114.448446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.448446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.448446 (E_RNA) where: Base-Base interactions energy: -47.664 where: short stacking energy: -26.265 Base-Backbone interact. energy: -0.125 local terms energy: -66.659651 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -105.841118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.841118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.841118 (E_RNA) where: Base-Base interactions energy: -52.526 where: short stacking energy: -29.754 Base-Backbone interact. energy: -0.151 local terms energy: -53.164485 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -7.034 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -102.696636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.696636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.696636 (E_RNA) where: Base-Base interactions energy: -44.687 where: short stacking energy: -41.377 Base-Backbone interact. energy: 0.356 local terms energy: -58.365816 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -11.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -88.043912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.043912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.043912 (E_RNA) where: Base-Base interactions energy: -33.230 where: short stacking energy: -33.230 Base-Backbone interact. energy: 0.043 local terms energy: -54.856417 where: bonds (distance) C4'-P energy: -6.728 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -9.177 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: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -77.078588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.078588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.078588 (E_RNA) where: Base-Base interactions energy: -24.045 where: short stacking energy: -23.128 Base-Backbone interact. energy: -0.272 local terms energy: -52.761426 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -13.004 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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -249.961244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.961244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.961244 (E_RNA) where: Base-Base interactions energy: -150.909 where: short stacking energy: -85.044 Base-Backbone interact. energy: -1.541 local terms energy: -97.511271 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -242.175262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.175262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.175262 (E_RNA) where: Base-Base interactions energy: -147.320 where: short stacking energy: -91.438 Base-Backbone interact. energy: -0.100 local terms energy: -94.754806 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -224.019414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.019414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.019414 (E_RNA) where: Base-Base interactions energy: -134.950 where: short stacking energy: -78.615 Base-Backbone interact. energy: 0.641 local terms energy: -89.710574 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -174.941202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.941202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.941202 (E_RNA) where: Base-Base interactions energy: -101.106 where: short stacking energy: -57.202 Base-Backbone interact. energy: -0.029 local terms energy: -73.805852 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -10.788 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: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -162.059881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.059881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.059881 (E_RNA) where: Base-Base interactions energy: -82.963 where: short stacking energy: -49.299 Base-Backbone interact. energy: -0.087 local terms energy: -79.010044 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -104.525557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.525557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.525557 (E_RNA) where: Base-Base interactions energy: -42.224 where: short stacking energy: -15.784 Base-Backbone interact. energy: 1.500 local terms energy: -63.801688 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -100.585454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.585454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.585454 (E_RNA) where: Base-Base interactions energy: -38.777 where: short stacking energy: -23.509 Base-Backbone interact. energy: -0.647 local terms energy: -61.161493 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -12.885 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: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -103.335867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.335867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.335867 (E_RNA) where: Base-Base interactions energy: -40.272 where: short stacking energy: -40.272 Base-Backbone interact. energy: -0.102 local terms energy: -62.961458 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -97.971427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.971427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.971427 (E_RNA) where: Base-Base interactions energy: -44.649 where: short stacking energy: -27.431 Base-Backbone interact. energy: -0.125 local terms energy: -53.198195 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -9.411 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -90.713413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.713413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.713413 (E_RNA) where: Base-Base interactions energy: -44.382 where: short stacking energy: -35.807 Base-Backbone interact. energy: -0.145 local terms energy: -46.185759 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -4.349 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -229.386301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.386301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.386301 (E_RNA) where: Base-Base interactions energy: -134.874 where: short stacking energy: -82.370 Base-Backbone interact. energy: -0.005 local terms energy: -94.507003 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -227.146280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.146280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.146280 (E_RNA) where: Base-Base interactions energy: -135.303 where: short stacking energy: -79.809 Base-Backbone interact. energy: -0.014 local terms energy: -91.829291 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -217.713258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.713258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.713258 (E_RNA) where: Base-Base interactions energy: -127.440 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.016 local terms energy: -90.256964 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -127.433580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.433580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.433580 (E_RNA) where: Base-Base interactions energy: -64.143 where: short stacking energy: -37.476 Base-Backbone interact. energy: 3.770 local terms energy: -67.060860 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -147.634088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.634088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.634088 (E_RNA) where: Base-Base interactions energy: -71.062 where: short stacking energy: -40.992 Base-Backbone interact. energy: -0.145 local terms energy: -76.426914 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -8.995 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -135.884956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.884956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.884956 (E_RNA) where: Base-Base interactions energy: -68.729 where: short stacking energy: -27.488 Base-Backbone interact. energy: -0.384 local terms energy: -66.771636 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -109.745839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.745839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.745839 (E_RNA) where: Base-Base interactions energy: -47.702 where: short stacking energy: -28.539 Base-Backbone interact. energy: -0.603 local terms energy: -61.440591 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -10.962 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: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -93.386623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.386623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.386623 (E_RNA) where: Base-Base interactions energy: -23.520 where: short stacking energy: -16.420 Base-Backbone interact. energy: -0.238 local terms energy: -69.628490 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -98.629150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.629150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.629150 (E_RNA) where: Base-Base interactions energy: -46.538 where: short stacking energy: -37.497 Base-Backbone interact. energy: -0.137 local terms energy: -51.953481 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -9.976 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -0.068 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: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -86.363867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.363867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.363867 (E_RNA) where: Base-Base interactions energy: -31.567 where: short stacking energy: -31.567 Base-Backbone interact. energy: -0.150 local terms energy: -54.647418 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -11.818 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: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -233.320139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.320139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.320139 (E_RNA) where: Base-Base interactions energy: -141.585 where: short stacking energy: -68.710 Base-Backbone interact. energy: -0.002 local terms energy: -91.733019 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -228.024594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.024594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.024594 (E_RNA) where: Base-Base interactions energy: -135.441 where: short stacking energy: -71.786 Base-Backbone interact. energy: -2.354 local terms energy: -90.229295 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -224.272028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.272028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.272028 (E_RNA) where: Base-Base interactions energy: -138.898 where: short stacking energy: -78.692 Base-Backbone interact. energy: -1.380 local terms energy: -83.994449 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -134.588581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.588581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.588581 (E_RNA) where: Base-Base interactions energy: -55.558 where: short stacking energy: -39.575 Base-Backbone interact. energy: -0.665 local terms energy: -78.365133 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -11.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -153.178178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.178178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.178178 (E_RNA) where: Base-Base interactions energy: -83.227 where: short stacking energy: -42.916 Base-Backbone interact. energy: -0.175 local terms energy: -69.776735 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -13.573 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: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -137.177139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.177139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.177139 (E_RNA) where: Base-Base interactions energy: -63.907 where: short stacking energy: -37.769 Base-Backbone interact. energy: -0.279 local terms energy: -72.990864 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -7.743 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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -98.117139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.117139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.117139 (E_RNA) where: Base-Base interactions energy: -37.248 where: short stacking energy: -28.157 Base-Backbone interact. energy: -0.238 local terms energy: -60.631365 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -94.119720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.119720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.119720 (E_RNA) where: Base-Base interactions energy: -40.128 where: short stacking energy: -28.060 Base-Backbone interact. energy: -1.379 local terms energy: -52.612239 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: 0.303 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: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -87.847159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.847159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.847159 (E_RNA) where: Base-Base interactions energy: -23.339 where: short stacking energy: -19.138 Base-Backbone interact. energy: -0.041 local terms energy: -64.467806 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -2.055 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: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -87.473386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.473386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.473386 (E_RNA) where: Base-Base interactions energy: -42.924 where: short stacking energy: -19.755 Base-Backbone interact. energy: 0.772 local terms energy: -45.321302 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -238.459052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.459052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.459052 (E_RNA) where: Base-Base interactions energy: -149.003 where: short stacking energy: -76.683 Base-Backbone interact. energy: -0.031 local terms energy: -89.425763 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -235.219983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.219983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.219983 (E_RNA) where: Base-Base interactions energy: -143.373 where: short stacking energy: -79.248 Base-Backbone interact. energy: 0.881 local terms energy: -92.728024 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -231.165478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.165478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.165478 (E_RNA) where: Base-Base interactions energy: -140.297 where: short stacking energy: -74.135 Base-Backbone interact. energy: -0.043 local terms energy: -90.826050 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -14.693 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: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -107.333863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.333863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.333863 (E_RNA) where: Base-Base interactions energy: -37.119 where: short stacking energy: -36.260 Base-Backbone interact. energy: -0.129 local terms energy: -70.085523 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -4.871 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -153.094475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.094475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.094475 (E_RNA) where: Base-Base interactions energy: -87.688 where: short stacking energy: -43.008 Base-Backbone interact. energy: -0.899 local terms energy: -64.507570 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -4.797 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: 45 Temperature: 1.150000 Total energy: -110.636314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.636314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.636314 (E_RNA) where: Base-Base interactions energy: -39.454 where: short stacking energy: -33.899 Base-Backbone interact. energy: -0.116 local terms energy: -71.065546 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -113.342913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.342913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.342913 (E_RNA) where: Base-Base interactions energy: -49.264 where: short stacking energy: -31.480 Base-Backbone interact. energy: -0.391 local terms energy: -63.688097 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -95.825785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.825785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.825785 (E_RNA) where: Base-Base interactions energy: -46.478 where: short stacking energy: -34.525 Base-Backbone interact. energy: 0.342 local terms energy: -49.689778 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -10.132 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: 3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -93.669056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.669056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.669056 (E_RNA) where: Base-Base interactions energy: -32.337 where: short stacking energy: -32.337 Base-Backbone interact. energy: -0.924 local terms energy: -60.407474 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -82.074088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.074088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.074088 (E_RNA) where: Base-Base interactions energy: -36.352 where: short stacking energy: -16.674 Base-Backbone interact. energy: 0.498 local terms energy: -46.220141 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: 5.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -245.098863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.098863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.098863 (E_RNA) where: Base-Base interactions energy: -142.984 where: short stacking energy: -87.196 Base-Backbone interact. energy: -1.967 local terms energy: -100.148277 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -28.936 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: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -225.594829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.594829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.594829 (E_RNA) where: Base-Base interactions energy: -143.254 where: short stacking energy: -74.130 Base-Backbone interact. energy: -1.638 local terms energy: -80.703130 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -20.101 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: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -216.193099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.193099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.193099 (E_RNA) where: Base-Base interactions energy: -128.115 where: short stacking energy: -73.277 Base-Backbone interact. energy: -0.032 local terms energy: -88.046290 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -104.115938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.115938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.115938 (E_RNA) where: Base-Base interactions energy: -36.616 where: short stacking energy: -27.160 Base-Backbone interact. energy: -0.273 local terms energy: -67.227080 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: 0.743 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: 46 Temperature: 1.100000 Total energy: -107.496792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.496792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.496792 (E_RNA) where: Base-Base interactions energy: -43.547 where: short stacking energy: -40.434 Base-Backbone interact. energy: -0.210 local terms energy: -63.740716 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -125.602986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.602986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.602986 (E_RNA) where: Base-Base interactions energy: -57.384 where: short stacking energy: -46.031 Base-Backbone interact. energy: -0.141 local terms energy: -68.077970 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -10.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -112.044752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.044752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.044752 (E_RNA) where: Base-Base interactions energy: -55.114 where: short stacking energy: -39.715 Base-Backbone interact. energy: -0.142 local terms energy: -56.789042 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -10.854 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: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -97.213342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.213342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.213342 (E_RNA) where: Base-Base interactions energy: -34.924 where: short stacking energy: -31.261 Base-Backbone interact. energy: -0.328 local terms energy: -61.961569 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: 1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -88.547677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.547677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.547677 (E_RNA) where: Base-Base interactions energy: -33.170 where: short stacking energy: -29.115 Base-Backbone interact. energy: -0.339 local terms energy: -55.037940 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -0.481 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: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -83.785827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.785827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.785827 (E_RNA) where: Base-Base interactions energy: -22.602 where: short stacking energy: -22.602 Base-Backbone interact. energy: -0.100 local terms energy: -61.083283 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -3.403 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: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -238.267726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.267726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.267726 (E_RNA) where: Base-Base interactions energy: -138.565 where: short stacking energy: -76.705 Base-Backbone interact. energy: -0.006 local terms energy: -99.696812 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -236.399053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.399053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.399053 (E_RNA) where: Base-Base interactions energy: -151.586 where: short stacking energy: -77.546 Base-Backbone interact. energy: -0.409 local terms energy: -84.404719 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -18.298 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -218.801502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.801502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.801502 (E_RNA) where: Base-Base interactions energy: -138.496 where: short stacking energy: -76.412 Base-Backbone interact. energy: -0.160 local terms energy: -80.145621 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -111.248784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.248784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.248784 (E_RNA) where: Base-Base interactions energy: -49.868 where: short stacking energy: -33.018 Base-Backbone interact. energy: -1.613 local terms energy: -59.767221 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -111.678362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.678362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.678362 (E_RNA) where: Base-Base interactions energy: -35.874 where: short stacking energy: -35.682 Base-Backbone interact. energy: -0.165 local terms energy: -75.639700 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -112.558496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.558496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.558496 (E_RNA) where: Base-Base interactions energy: -51.065 where: short stacking energy: -32.347 Base-Backbone interact. energy: -0.217 local terms energy: -61.276085 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -9.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -111.315523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.315523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.315523 (E_RNA) where: Base-Base interactions energy: -53.310 where: short stacking energy: -38.800 Base-Backbone interact. energy: -0.415 local terms energy: -57.590721 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -10.708 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -85.924607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.924607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.924607 (E_RNA) where: Base-Base interactions energy: -32.390 where: short stacking energy: -28.248 Base-Backbone interact. energy: -0.439 local terms energy: -53.095334 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -9.138 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -78.309277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.309277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.309277 (E_RNA) where: Base-Base interactions energy: -19.518 where: short stacking energy: -19.518 Base-Backbone interact. energy: -0.234 local terms energy: -58.556793 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: 1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -85.180990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.180990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.180990 (E_RNA) where: Base-Base interactions energy: -40.482 where: short stacking energy: -20.808 Base-Backbone interact. energy: 1.199 local terms energy: -45.897913 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -2.120 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -234.524392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.524392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.524392 (E_RNA) where: Base-Base interactions energy: -138.652 where: short stacking energy: -77.417 Base-Backbone interact. energy: -0.415 local terms energy: -95.457228 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -233.100235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.100235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.100235 (E_RNA) where: Base-Base interactions energy: -141.800 where: short stacking energy: -83.116 Base-Backbone interact. energy: -0.591 local terms energy: -90.709249 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -217.876993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.876993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.876993 (E_RNA) where: Base-Base interactions energy: -134.453 where: short stacking energy: -66.654 Base-Backbone interact. energy: -0.116 local terms energy: -83.307813 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -120.487417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.487417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.487417 (E_RNA) where: Base-Base interactions energy: -49.732 where: short stacking energy: -45.426 Base-Backbone interact. energy: -0.105 local terms energy: -70.650432 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -10.663 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: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -148.036056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.036056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.036056 (E_RNA) where: Base-Base interactions energy: -80.261 where: short stacking energy: -52.711 Base-Backbone interact. energy: 0.011 local terms energy: -67.786368 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -12.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -107.504590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.504590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.504590 (E_RNA) where: Base-Base interactions energy: -41.340 where: short stacking energy: -41.340 Base-Backbone interact. energy: -0.004 local terms energy: -66.159685 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -96.643476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.643476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.643476 (E_RNA) where: Base-Base interactions energy: -34.576 where: short stacking energy: -30.971 Base-Backbone interact. energy: -0.125 local terms energy: -61.942773 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -99.941204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.941204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.941204 (E_RNA) where: Base-Base interactions energy: -38.887 where: short stacking energy: -30.283 Base-Backbone interact. energy: -0.503 local terms energy: -60.550853 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -86.423975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.423975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.423975 (E_RNA) where: Base-Base interactions energy: -29.688 where: short stacking energy: -29.608 Base-Backbone interact. energy: 0.011 local terms energy: -56.747498 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -89.139429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.139429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.139429 (E_RNA) where: Base-Base interactions energy: -24.706 where: short stacking energy: -23.593 Base-Backbone interact. energy: -0.244 local terms energy: -64.190373 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -244.066059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.066059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.066059 (E_RNA) where: Base-Base interactions energy: -143.684 where: short stacking energy: -80.952 Base-Backbone interact. energy: -0.093 local terms energy: -100.288704 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -239.033510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.033510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.033510 (E_RNA) where: Base-Base interactions energy: -143.546 where: short stacking energy: -84.294 Base-Backbone interact. energy: -0.004 local terms energy: -95.483517 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -229.597335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.597335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.597335 (E_RNA) where: Base-Base interactions energy: -142.295 where: short stacking energy: -81.749 Base-Backbone interact. energy: -0.060 local terms energy: -87.242441 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -24.412 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: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -159.737541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.737541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.737541 (E_RNA) where: Base-Base interactions energy: -78.738 where: short stacking energy: -50.860 Base-Backbone interact. energy: -0.237 local terms energy: -80.761654 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -14.948 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -104.457331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.457331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.457331 (E_RNA) where: Base-Base interactions energy: -34.041 where: short stacking energy: -31.405 Base-Backbone interact. energy: -1.041 local terms energy: -69.375111 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -9.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -106.618738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.618738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.618738 (E_RNA) where: Base-Base interactions energy: -52.364 where: short stacking energy: -38.281 Base-Backbone interact. energy: -0.362 local terms energy: -53.892789 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -99.026433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.026433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.026433 (E_RNA) where: Base-Base interactions energy: -44.655 where: short stacking energy: -25.924 Base-Backbone interact. energy: -0.538 local terms energy: -53.833227 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -8.407 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: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -108.658190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.658190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.658190 (E_RNA) where: Base-Base interactions energy: -46.824 where: short stacking energy: -36.162 Base-Backbone interact. energy: 0.012 local terms energy: -61.845556 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -6.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -114.603134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.603134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.603134 (E_RNA) where: Base-Base interactions energy: -38.943 where: short stacking energy: -28.247 Base-Backbone interact. energy: -0.054 local terms energy: -75.606763 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -89.133742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.133742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.133742 (E_RNA) where: Base-Base interactions energy: -25.530 where: short stacking energy: -25.530 Base-Backbone interact. energy: -0.154 local terms energy: -63.449699 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -240.509375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.509375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.509375 (E_RNA) where: Base-Base interactions energy: -143.857 where: short stacking energy: -81.289 Base-Backbone interact. energy: -0.186 local terms energy: -96.466006 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -219.471703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.471703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.471703 (E_RNA) where: Base-Base interactions energy: -139.125 where: short stacking energy: -76.489 Base-Backbone interact. energy: -0.207 local terms energy: -80.140526 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -18.093 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: 50 Temperature: 1.000000 Total energy: -225.886469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.886469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.886469 (E_RNA) where: Base-Base interactions energy: -139.157 where: short stacking energy: -78.839 Base-Backbone interact. energy: -0.029 local terms energy: -86.700488 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -24.387 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: 50 Temperature: 1.050000 Total energy: -164.431272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.431272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.431272 (E_RNA) where: Base-Base interactions energy: -94.115 where: short stacking energy: -41.236 Base-Backbone interact. energy: -0.519 local terms energy: -69.797392 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -105.839129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.839129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.839129 (E_RNA) where: Base-Base interactions energy: -38.858 where: short stacking energy: -38.797 Base-Backbone interact. energy: 0.556 local terms energy: -67.536342 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -9.066 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: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -101.446658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.446658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.446658 (E_RNA) where: Base-Base interactions energy: -38.091 where: short stacking energy: -37.683 Base-Backbone interact. energy: 0.091 local terms energy: -63.446158 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -121.550711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.550711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.550711 (E_RNA) where: Base-Base interactions energy: -57.131 where: short stacking energy: -35.070 Base-Backbone interact. energy: -1.261 local terms energy: -63.158711 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -119.152082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.152082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.152082 (E_RNA) where: Base-Base interactions energy: -61.424 where: short stacking energy: -38.833 Base-Backbone interact. energy: 0.405 local terms energy: -58.132813 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -9.178 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -4.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -87.411604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.411604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.411604 (E_RNA) where: Base-Base interactions energy: -31.057 where: short stacking energy: -21.198 Base-Backbone interact. energy: -0.217 local terms energy: -56.137169 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -4.421 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: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -88.157278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.157278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.157278 (E_RNA) where: Base-Base interactions energy: -32.804 where: short stacking energy: -30.879 Base-Backbone interact. energy: -0.363 local terms energy: -54.991078 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -232.769501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.769501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.769501 (E_RNA) where: Base-Base interactions energy: -140.705 where: short stacking energy: -84.817 Base-Backbone interact. energy: -1.807 local terms energy: -90.257216 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -24.795 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: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -231.964383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.964383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.964383 (E_RNA) where: Base-Base interactions energy: -136.911 where: short stacking energy: -74.725 Base-Backbone interact. energy: -0.002 local terms energy: -95.050919 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -14.048 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: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -216.867236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.867236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.867236 (E_RNA) where: Base-Base interactions energy: -132.513 where: short stacking energy: -72.266 Base-Backbone interact. energy: -0.007 local terms energy: -84.347174 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -21.242 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -158.042265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.042265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.042265 (E_RNA) where: Base-Base interactions energy: -87.463 where: short stacking energy: -54.059 Base-Backbone interact. energy: -0.028 local terms energy: -70.550853 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -10.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -123.615847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.615847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.615847 (E_RNA) where: Base-Base interactions energy: -57.903 where: short stacking energy: -36.115 Base-Backbone interact. energy: -0.245 local terms energy: -65.467313 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -113.509249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.509249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.509249 (E_RNA) where: Base-Base interactions energy: -53.922 where: short stacking energy: -24.838 Base-Backbone interact. energy: 0.159 local terms energy: -59.745905 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -11.348 flat angles P-C4'-P energy: -16.026 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: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -86.322671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.322671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.322671 (E_RNA) where: Base-Base interactions energy: -22.267 where: short stacking energy: -18.688 Base-Backbone interact. energy: -0.113 local terms energy: -63.942360 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -96.797913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.797913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.797913 (E_RNA) where: Base-Base interactions energy: -31.498 where: short stacking energy: -29.168 Base-Backbone interact. energy: 1.321 local terms energy: -66.620530 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -2.094 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: 51 Temperature: 1.300000 Total energy: -92.806040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.806040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.806040 (E_RNA) where: Base-Base interactions energy: -34.401 where: short stacking energy: -30.621 Base-Backbone interact. energy: -0.231 local terms energy: -58.173650 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -78.915726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.915726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.915726 (E_RNA) where: Base-Base interactions energy: -21.182 where: short stacking energy: -20.380 Base-Backbone interact. energy: 0.093 local terms energy: -57.826730 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: 2.102 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: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -235.716443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.716443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.716443 (E_RNA) where: Base-Base interactions energy: -144.016 where: short stacking energy: -92.753 Base-Backbone interact. energy: -0.005 local terms energy: -91.696062 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -24.418 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: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -196.409003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.409003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.409003 (E_RNA) where: Base-Base interactions energy: -119.763 where: short stacking energy: -67.140 Base-Backbone interact. energy: -0.018 local terms energy: -76.628266 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -15.129 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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -225.535835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.535835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.535835 (E_RNA) where: Base-Base interactions energy: -130.450 where: short stacking energy: -75.275 Base-Backbone interact. energy: -1.076 local terms energy: -94.009916 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -130.024879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.024879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.024879 (E_RNA) where: Base-Base interactions energy: -65.144 where: short stacking energy: -38.769 Base-Backbone interact. energy: -0.362 local terms energy: -64.519096 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -6.640 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: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -117.675735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.675735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.675735 (E_RNA) where: Base-Base interactions energy: -55.846 where: short stacking energy: -19.671 Base-Backbone interact. energy: -0.451 local terms energy: -61.378996 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -0.348 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: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -99.149047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.149047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.149047 (E_RNA) where: Base-Base interactions energy: -33.366 where: short stacking energy: -30.642 Base-Backbone interact. energy: -0.041 local terms energy: -65.741606 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -144.699810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.699810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.699810 (E_RNA) where: Base-Base interactions energy: -81.939 where: short stacking energy: -59.318 Base-Backbone interact. energy: 0.271 local terms energy: -63.031612 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -96.967827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.967827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.967827 (E_RNA) where: Base-Base interactions energy: -33.648 where: short stacking energy: -33.634 Base-Backbone interact. energy: -0.272 local terms energy: -63.047667 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -94.701252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.701252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.701252 (E_RNA) where: Base-Base interactions energy: -33.848 where: short stacking energy: -33.848 Base-Backbone interact. energy: -0.130 local terms energy: -60.722846 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -90.906620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.906620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.906620 (E_RNA) where: Base-Base interactions energy: -31.537 where: short stacking energy: -29.645 Base-Backbone interact. energy: -0.669 local terms energy: -58.700463 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -239.972140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.972140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.972140 (E_RNA) where: Base-Base interactions energy: -149.699 where: short stacking energy: -88.019 Base-Backbone interact. energy: -0.004 local terms energy: -90.268361 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -242.313055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.313055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.313055 (E_RNA) where: Base-Base interactions energy: -153.196 where: short stacking energy: -77.311 Base-Backbone interact. energy: -0.220 local terms energy: -88.896689 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -26.437 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: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -235.153701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.153701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.153701 (E_RNA) where: Base-Base interactions energy: -144.643 where: short stacking energy: -81.919 Base-Backbone interact. energy: -0.010 local terms energy: -90.500814 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -22.365 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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -134.162796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.162796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.162796 (E_RNA) where: Base-Base interactions energy: -66.718 where: short stacking energy: -44.854 Base-Backbone interact. energy: -0.245 local terms energy: -67.200357 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -11.092 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -115.756115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.756115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.756115 (E_RNA) where: Base-Base interactions energy: -49.209 where: short stacking energy: -31.993 Base-Backbone interact. energy: 0.366 local terms energy: -66.913400 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -129.124307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.124307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.124307 (E_RNA) where: Base-Base interactions energy: -62.702 where: short stacking energy: -37.889 Base-Backbone interact. energy: -0.078 local terms energy: -66.344523 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -7.828 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: 53 Temperature: 1.200000 Total energy: -96.692038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.692038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.692038 (E_RNA) where: Base-Base interactions energy: -34.375 where: short stacking energy: -34.375 Base-Backbone interact. energy: -0.040 local terms energy: -62.277586 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -10.229 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -91.114969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.114969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.114969 (E_RNA) where: Base-Base interactions energy: -28.415 where: short stacking energy: -28.415 Base-Backbone interact. energy: 0.063 local terms energy: -62.762384 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -87.252582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.252582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.252582 (E_RNA) where: Base-Base interactions energy: -39.403 where: short stacking energy: -14.168 Base-Backbone interact. energy: -0.011 local terms energy: -47.838993 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: 3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -82.259208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.259208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.259208 (E_RNA) where: Base-Base interactions energy: -34.465 where: short stacking energy: -19.875 Base-Backbone interact. energy: 0.875 local terms energy: -48.669205 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -0.938 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: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -236.922701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.922701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.922701 (E_RNA) where: Base-Base interactions energy: -148.935 where: short stacking energy: -77.289 Base-Backbone interact. energy: -0.082 local terms energy: -87.905278 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -13.936 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: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -227.526078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.526078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.526078 (E_RNA) where: Base-Base interactions energy: -131.705 where: short stacking energy: -75.946 Base-Backbone interact. energy: -0.058 local terms energy: -95.763394 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -238.468067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.468067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.468067 (E_RNA) where: Base-Base interactions energy: -145.869 where: short stacking energy: -85.282 Base-Backbone interact. energy: -0.003 local terms energy: -92.596058 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -138.423125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.423125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.423125 (E_RNA) where: Base-Base interactions energy: -74.430 where: short stacking energy: -55.150 Base-Backbone interact. energy: -0.298 local terms energy: -63.694645 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -111.047020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.047020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.047020 (E_RNA) where: Base-Base interactions energy: -46.403 where: short stacking energy: -37.929 Base-Backbone interact. energy: 0.354 local terms energy: -64.998166 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -124.453511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.453511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.453511 (E_RNA) where: Base-Base interactions energy: -61.461 where: short stacking energy: -43.497 Base-Backbone interact. energy: -1.172 local terms energy: -61.819755 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -94.872303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.872303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.872303 (E_RNA) where: Base-Base interactions energy: -38.584 where: short stacking energy: -38.584 Base-Backbone interact. energy: 3.120 local terms energy: -59.407596 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -91.778384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.778384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.778384 (E_RNA) where: Base-Base interactions energy: -27.475 where: short stacking energy: -25.821 Base-Backbone interact. energy: 0.199 local terms energy: -64.502768 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -85.081186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.081186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.081186 (E_RNA) where: Base-Base interactions energy: -27.008 where: short stacking energy: -21.415 Base-Backbone interact. energy: -0.147 local terms energy: -57.925627 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: 1.809 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: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -76.718258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.718258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.718258 (E_RNA) where: Base-Base interactions energy: -38.632 where: short stacking energy: -23.383 Base-Backbone interact. energy: -1.327 local terms energy: -36.758632 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -1.568 tors. eta vs tors. theta energy: 8.205 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: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -235.042197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.042197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.042197 (E_RNA) where: Base-Base interactions energy: -151.309 where: short stacking energy: -78.977 Base-Backbone interact. energy: -0.062 local terms energy: -83.670783 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -20.517 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: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -223.382371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.382371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.382371 (E_RNA) where: Base-Base interactions energy: -134.414 where: short stacking energy: -75.041 Base-Backbone interact. energy: 0.058 local terms energy: -89.027060 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -20.405 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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -222.703640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.703640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.703640 (E_RNA) where: Base-Base interactions energy: -136.878 where: short stacking energy: -74.279 Base-Backbone interact. energy: -0.206 local terms energy: -85.619751 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -128.543103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.543103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.543103 (E_RNA) where: Base-Base interactions energy: -55.386 where: short stacking energy: -42.688 Base-Backbone interact. energy: -0.107 local terms energy: -73.050362 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -135.868663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.868663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.868663 (E_RNA) where: Base-Base interactions energy: -65.825 where: short stacking energy: -40.116 Base-Backbone interact. energy: -0.075 local terms energy: -69.968717 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -102.977841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.977841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.977841 (E_RNA) where: Base-Base interactions energy: -39.313 where: short stacking energy: -17.988 Base-Backbone interact. energy: -0.415 local terms energy: -63.249995 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -100.780523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.780523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.780523 (E_RNA) where: Base-Base interactions energy: -39.531 where: short stacking energy: -38.211 Base-Backbone interact. energy: -0.035 local terms energy: -61.214690 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -3.451 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -99.200709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.200709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.200709 (E_RNA) where: Base-Base interactions energy: -38.258 where: short stacking energy: -12.155 Base-Backbone interact. energy: -0.258 local terms energy: -60.684861 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -89.476027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.476027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.476027 (E_RNA) where: Base-Base interactions energy: -28.527 where: short stacking energy: -17.351 Base-Backbone interact. energy: -0.131 local terms energy: -60.817899 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -10.098 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: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -81.737368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.737368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.737368 (E_RNA) where: Base-Base interactions energy: -36.795 where: short stacking energy: -30.249 Base-Backbone interact. energy: 5.258 local terms energy: -50.199890 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -11.056 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -3.281 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: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -236.489560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.489560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.489560 (E_RNA) where: Base-Base interactions energy: -146.575 where: short stacking energy: -80.832 Base-Backbone interact. energy: -0.088 local terms energy: -89.826193 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -27.017 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: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -230.617453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.617453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.617453 (E_RNA) where: Base-Base interactions energy: -144.527 where: short stacking energy: -73.982 Base-Backbone interact. energy: -0.186 local terms energy: -85.904144 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -224.173179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.173179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.173179 (E_RNA) where: Base-Base interactions energy: -139.243 where: short stacking energy: -75.974 Base-Backbone interact. energy: -0.284 local terms energy: -84.646469 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -9.992 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -22.918 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: 56 Temperature: 1.050000 Total energy: -131.189199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.189199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.189199 (E_RNA) where: Base-Base interactions energy: -63.905 where: short stacking energy: -43.544 Base-Backbone interact. energy: -0.050 local terms energy: -67.234765 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -7.369 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: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -172.542893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.542893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.542893 (E_RNA) where: Base-Base interactions energy: -101.822 where: short stacking energy: -53.648 Base-Backbone interact. energy: 0.219 local terms energy: -70.939530 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -12.785 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: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -129.963087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.963087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.963087 (E_RNA) where: Base-Base interactions energy: -55.899 where: short stacking energy: -55.899 Base-Backbone interact. energy: -0.083 local terms energy: -73.980756 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -14.586 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: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -107.061593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.061593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.061593 (E_RNA) where: Base-Base interactions energy: -49.084 where: short stacking energy: -28.748 Base-Backbone interact. energy: -0.438 local terms energy: -57.539572 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -89.728151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.728151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.728151 (E_RNA) where: Base-Base interactions energy: -31.320 where: short stacking energy: -22.910 Base-Backbone interact. energy: -0.051 local terms energy: -58.357882 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -7.360 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -83.204317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.204317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.204317 (E_RNA) where: Base-Base interactions energy: -31.755 where: short stacking energy: -31.755 Base-Backbone interact. energy: -0.094 local terms energy: -51.355380 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -3.839 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: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -80.363654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.363654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.363654 (E_RNA) where: Base-Base interactions energy: -27.397 where: short stacking energy: -22.068 Base-Backbone interact. energy: -0.751 local terms energy: -52.214867 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -10.420 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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -251.353383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.353383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.353383 (E_RNA) where: Base-Base interactions energy: -155.367 where: short stacking energy: -82.196 Base-Backbone interact. energy: -0.068 local terms energy: -95.918167 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -224.362040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.362040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.362040 (E_RNA) where: Base-Base interactions energy: -135.827 where: short stacking energy: -75.634 Base-Backbone interact. energy: -0.016 local terms energy: -88.519911 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -24.560 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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -237.967182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.967182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.967182 (E_RNA) where: Base-Base interactions energy: -146.733 where: short stacking energy: -69.934 Base-Backbone interact. energy: -0.111 local terms energy: -91.122803 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -185.931525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.931525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.931525 (E_RNA) where: Base-Base interactions energy: -107.255 where: short stacking energy: -57.702 Base-Backbone interact. energy: -0.133 local terms energy: -78.543305 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -12.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -113.472134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.472134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.472134 (E_RNA) where: Base-Base interactions energy: -42.902 where: short stacking energy: -38.117 Base-Backbone interact. energy: -0.392 local terms energy: -70.178939 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -5.797 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: -128.981911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.981911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.981911 (E_RNA) where: Base-Base interactions energy: -57.893 where: short stacking energy: -45.125 Base-Backbone interact. energy: 0.203 local terms energy: -71.291949 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -105.592597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.592597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.592597 (E_RNA) where: Base-Base interactions energy: -51.867 where: short stacking energy: -19.131 Base-Backbone interact. energy: -0.310 local terms energy: -53.415504 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -8.696 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: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -89.344873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.344873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.344873 (E_RNA) where: Base-Base interactions energy: -26.119 where: short stacking energy: -23.252 Base-Backbone interact. energy: -0.084 local terms energy: -63.141861 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -100.968305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.968305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.968305 (E_RNA) where: Base-Base interactions energy: -32.503 where: short stacking energy: -32.503 Base-Backbone interact. energy: -0.185 local terms energy: -68.280569 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -5.989 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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -96.143215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.143215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.143215 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -36.490 Base-Backbone interact. energy: -0.385 local terms energy: -53.432478 where: bonds (distance) C4'-P energy: -9.862 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -1.674 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: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -238.501559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.501559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.501559 (E_RNA) where: Base-Base interactions energy: -149.630 where: short stacking energy: -79.109 Base-Backbone interact. energy: -0.113 local terms energy: -88.758119 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -22.990 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: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -227.523889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.523889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.523889 (E_RNA) where: Base-Base interactions energy: -136.200 where: short stacking energy: -78.733 Base-Backbone interact. energy: -0.758 local terms energy: -90.565325 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -22.926 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: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -235.054872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.054872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.054872 (E_RNA) where: Base-Base interactions energy: -142.381 where: short stacking energy: -76.128 Base-Backbone interact. energy: -1.801 local terms energy: -90.872333 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -176.083113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.083113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.083113 (E_RNA) where: Base-Base interactions energy: -95.634 where: short stacking energy: -55.352 Base-Backbone interact. energy: -0.588 local terms energy: -79.861195 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -124.040916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.040916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.040916 (E_RNA) where: Base-Base interactions energy: -56.667 where: short stacking energy: -51.119 Base-Backbone interact. energy: -0.285 local terms energy: -67.088828 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -6.334 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: 58 Temperature: 1.150000 Total energy: -101.443864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.443864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.443864 (E_RNA) where: Base-Base interactions energy: -50.500 where: short stacking energy: -36.656 Base-Backbone interact. energy: -0.245 local terms energy: -50.698556 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -107.970730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.970730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.970730 (E_RNA) where: Base-Base interactions energy: -41.869 where: short stacking energy: -37.149 Base-Backbone interact. energy: -0.099 local terms energy: -66.003272 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -10.610 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -103.302987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.302987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.302987 (E_RNA) where: Base-Base interactions energy: -46.089 where: short stacking energy: -31.559 Base-Backbone interact. energy: -0.060 local terms energy: -57.154089 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -87.415260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.415260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.415260 (E_RNA) where: Base-Base interactions energy: -33.163 where: short stacking energy: -31.718 Base-Backbone interact. energy: -0.114 local terms energy: -54.138622 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -84.764855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.764855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.764855 (E_RNA) where: Base-Base interactions energy: -24.905 where: short stacking energy: -24.905 Base-Backbone interact. energy: -0.038 local terms energy: -59.820904 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -235.978685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.978685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.978685 (E_RNA) where: Base-Base interactions energy: -143.362 where: short stacking energy: -83.852 Base-Backbone interact. energy: -0.007 local terms energy: -92.609891 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -26.505 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: 59 Temperature: 0.950000 Total energy: -236.623612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.623612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.623612 (E_RNA) where: Base-Base interactions energy: -140.618 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.000 local terms energy: -96.005400 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -217.472889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.472889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.472889 (E_RNA) where: Base-Base interactions energy: -143.016 where: short stacking energy: -66.908 Base-Backbone interact. energy: 0.732 local terms energy: -75.189065 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -18.206 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: 59 Temperature: 1.050000 Total energy: -182.904882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.904882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.904882 (E_RNA) where: Base-Base interactions energy: -103.872 where: short stacking energy: -64.803 Base-Backbone interact. energy: -0.080 local terms energy: -78.953689 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -10.938 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -125.068728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.068728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.068728 (E_RNA) where: Base-Base interactions energy: -60.464 where: short stacking energy: -45.500 Base-Backbone interact. energy: -0.359 local terms energy: -64.246103 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -114.709481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.709481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.709481 (E_RNA) where: Base-Base interactions energy: -46.861 where: short stacking energy: -36.933 Base-Backbone interact. energy: -0.971 local terms energy: -66.877851 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -99.772878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.772878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.772878 (E_RNA) where: Base-Base interactions energy: -44.208 where: short stacking energy: -26.082 Base-Backbone interact. energy: -0.154 local terms energy: -55.410923 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -122.804531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.804531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.804531 (E_RNA) where: Base-Base interactions energy: -65.999 where: short stacking energy: -25.444 Base-Backbone interact. energy: 0.153 local terms energy: -56.958295 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -83.728848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.728848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.728848 (E_RNA) where: Base-Base interactions energy: -32.427 where: short stacking energy: -25.804 Base-Backbone interact. energy: -0.217 local terms energy: -51.084638 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -10.578 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: 0.022 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: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -77.712462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.712462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.712462 (E_RNA) where: Base-Base interactions energy: -23.631 where: short stacking energy: -23.146 Base-Backbone interact. energy: -0.295 local terms energy: -53.786269 where: bonds (distance) C4'-P energy: -9.187 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -223.790605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.790605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.790605 (E_RNA) where: Base-Base interactions energy: -136.038 where: short stacking energy: -77.207 Base-Backbone interact. energy: -0.017 local terms energy: -87.735676 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -237.898474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.898474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.898474 (E_RNA) where: Base-Base interactions energy: -145.802 where: short stacking energy: -80.167 Base-Backbone interact. energy: -0.099 local terms energy: -91.997560 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -25.133 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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -215.709924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.709924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.709924 (E_RNA) where: Base-Base interactions energy: -137.582 where: short stacking energy: -73.810 Base-Backbone interact. energy: 0.701 local terms energy: -78.828792 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -20.710 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: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -214.047107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.047107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.047107 (E_RNA) where: Base-Base interactions energy: -129.100 where: short stacking energy: -59.615 Base-Backbone interact. energy: -0.269 local terms energy: -84.677733 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -111.419489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.419489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.419489 (E_RNA) where: Base-Base interactions energy: -45.841 where: short stacking energy: -33.354 Base-Backbone interact. energy: -1.268 local terms energy: -64.310294 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -111.828534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.828534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.828534 (E_RNA) where: Base-Base interactions energy: -38.280 where: short stacking energy: -38.280 Base-Backbone interact. energy: 0.342 local terms energy: -73.889665 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -96.118205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.118205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.118205 (E_RNA) where: Base-Base interactions energy: -45.668 where: short stacking energy: -22.976 Base-Backbone interact. energy: -0.042 local terms energy: -50.408304 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: 0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -90.258462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.258462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.258462 (E_RNA) where: Base-Base interactions energy: -37.775 where: short stacking energy: -32.332 Base-Backbone interact. energy: -0.068 local terms energy: -52.415633 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -7.458 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -5.030 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -91.917739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.917739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.917739 (E_RNA) where: Base-Base interactions energy: -30.553 where: short stacking energy: -26.338 Base-Backbone interact. energy: -0.073 local terms energy: -61.291962 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -6.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -80.035718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.035718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.035718 (E_RNA) where: Base-Base interactions energy: -31.407 where: short stacking energy: -25.910 Base-Backbone interact. energy: -0.484 local terms energy: -48.145135 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -9.498 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -233.315672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.315672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.315672 (E_RNA) where: Base-Base interactions energy: -142.386 where: short stacking energy: -83.401 Base-Backbone interact. energy: 0.062 local terms energy: -90.991217 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -223.348137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.348137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.348137 (E_RNA) where: Base-Base interactions energy: -137.918 where: short stacking energy: -75.828 Base-Backbone interact. energy: -0.817 local terms energy: -84.612579 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -219.398575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.398575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.398575 (E_RNA) where: Base-Base interactions energy: -129.639 where: short stacking energy: -67.668 Base-Backbone interact. energy: -1.268 local terms energy: -88.491016 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -216.703392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.703392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.703392 (E_RNA) where: Base-Base interactions energy: -134.923 where: short stacking energy: -57.514 Base-Backbone interact. energy: -0.171 local terms energy: -81.610279 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -125.061965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.061965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.061965 (E_RNA) where: Base-Base interactions energy: -44.585 where: short stacking energy: -44.344 Base-Backbone interact. energy: -0.092 local terms energy: -80.384730 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -112.437814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.437814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.437814 (E_RNA) where: Base-Base interactions energy: -47.577 where: short stacking energy: -39.340 Base-Backbone interact. energy: 3.668 local terms energy: -68.528880 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -9.439 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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -101.193571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.193571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.193571 (E_RNA) where: Base-Base interactions energy: -32.047 where: short stacking energy: -32.047 Base-Backbone interact. energy: 1.332 local terms energy: -70.478641 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -89.426415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.426415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.426415 (E_RNA) where: Base-Base interactions energy: -28.884 where: short stacking energy: -26.301 Base-Backbone interact. energy: -0.032 local terms energy: -60.510496 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -94.811782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.811782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.811782 (E_RNA) where: Base-Base interactions energy: -41.541 where: short stacking energy: -33.980 Base-Backbone interact. energy: -0.393 local terms energy: -52.878067 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -83.376733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.376733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.376733 (E_RNA) where: Base-Base interactions energy: -35.474 where: short stacking energy: -35.474 Base-Backbone interact. energy: -0.236 local terms energy: -47.667429 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -9.825 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -243.088852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.088852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.088852 (E_RNA) where: Base-Base interactions energy: -145.681 where: short stacking energy: -91.388 Base-Backbone interact. energy: -0.036 local terms energy: -97.372119 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -232.731305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.731305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.731305 (E_RNA) where: Base-Base interactions energy: -142.197 where: short stacking energy: -72.634 Base-Backbone interact. energy: -0.032 local terms energy: -90.502696 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -222.218535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.218535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.218535 (E_RNA) where: Base-Base interactions energy: -132.769 where: short stacking energy: -77.359 Base-Backbone interact. energy: -0.007 local terms energy: -89.442045 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -26.600 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: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -220.407274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.407274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.407274 (E_RNA) where: Base-Base interactions energy: -143.579 where: short stacking energy: -66.039 Base-Backbone interact. energy: -0.034 local terms energy: -76.794122 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -18.317 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -109.079831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.079831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.079831 (E_RNA) where: Base-Base interactions energy: -42.283 where: short stacking energy: -33.118 Base-Backbone interact. energy: -0.302 local terms energy: -66.494904 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -103.554255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.554255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.554255 (E_RNA) where: Base-Base interactions energy: -49.687 where: short stacking energy: -35.052 Base-Backbone interact. energy: -0.114 local terms energy: -53.753051 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -2.711 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: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -102.269885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.269885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.269885 (E_RNA) where: Base-Base interactions energy: -40.180 where: short stacking energy: -35.252 Base-Backbone interact. energy: 0.718 local terms energy: -62.807729 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -6.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -99.446734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.446734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.446734 (E_RNA) where: Base-Base interactions energy: -40.564 where: short stacking energy: -33.943 Base-Backbone interact. energy: -0.160 local terms energy: -58.722866 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -80.346035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.346035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.346035 (E_RNA) where: Base-Base interactions energy: -25.578 where: short stacking energy: -23.503 Base-Backbone interact. energy: -0.378 local terms energy: -54.389449 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: 0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -83.788797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.788797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.788797 (E_RNA) where: Base-Base interactions energy: -39.944 where: short stacking energy: -35.535 Base-Backbone interact. energy: 0.984 local terms energy: -44.828534 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: 2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -238.030725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.030725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.030725 (E_RNA) where: Base-Base interactions energy: -147.191 where: short stacking energy: -88.420 Base-Backbone interact. energy: -0.001 local terms energy: -90.839560 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -230.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.726950 (E_RNA) where: Base-Base interactions energy: -143.813 where: short stacking energy: -77.161 Base-Backbone interact. energy: -0.024 local terms energy: -86.889963 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -226.434099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.434099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.434099 (E_RNA) where: Base-Base interactions energy: -140.993 where: short stacking energy: -77.725 Base-Backbone interact. energy: -0.001 local terms energy: -85.439488 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -226.184415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.184415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.184415 (E_RNA) where: Base-Base interactions energy: -135.188 where: short stacking energy: -60.237 Base-Backbone interact. energy: -0.069 local terms energy: -90.927115 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -134.517644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.517644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.517644 (E_RNA) where: Base-Base interactions energy: -73.219 where: short stacking energy: -38.742 Base-Backbone interact. energy: -0.235 local terms energy: -61.064148 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -1.688 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: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -109.698048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.698048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.698048 (E_RNA) where: Base-Base interactions energy: -45.229 where: short stacking energy: -32.713 Base-Backbone interact. energy: -0.490 local terms energy: -63.978866 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -107.681558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.681558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.681558 (E_RNA) where: Base-Base interactions energy: -34.615 where: short stacking energy: -33.746 Base-Backbone interact. energy: -0.381 local terms energy: -72.685845 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -8.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -88.901470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.901470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.901470 (E_RNA) where: Base-Base interactions energy: -27.243 where: short stacking energy: -24.038 Base-Backbone interact. energy: -0.552 local terms energy: -61.106363 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -85.584695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.584695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.584695 (E_RNA) where: Base-Base interactions energy: -28.068 where: short stacking energy: -21.870 Base-Backbone interact. energy: -0.467 local terms energy: -57.049509 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: 5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -92.517342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.517342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.517342 (E_RNA) where: Base-Base interactions energy: -37.318 where: short stacking energy: -35.026 Base-Backbone interact. energy: 0.685 local terms energy: -55.884067 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: 2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -238.551307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.551307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.551307 (E_RNA) where: Base-Base interactions energy: -139.820 where: short stacking energy: -77.684 Base-Backbone interact. energy: -0.000 local terms energy: -98.730531 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -226.896816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.896816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.896816 (E_RNA) where: Base-Base interactions energy: -134.417 where: short stacking energy: -73.054 Base-Backbone interact. energy: -0.001 local terms energy: -92.477948 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -22.894 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: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -237.137956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.137956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.137956 (E_RNA) where: Base-Base interactions energy: -152.087 where: short stacking energy: -69.317 Base-Backbone interact. energy: 0.361 local terms energy: -85.411826 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -228.134355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.134355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.134355 (E_RNA) where: Base-Base interactions energy: -135.000 where: short stacking energy: -87.454 Base-Backbone interact. energy: -1.429 local terms energy: -91.705482 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -142.325680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.325680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.325680 (E_RNA) where: Base-Base interactions energy: -75.876 where: short stacking energy: -39.055 Base-Backbone interact. energy: -0.524 local terms energy: -65.925880 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -3.555 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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -123.210586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.210586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.210586 (E_RNA) where: Base-Base interactions energy: -55.257 where: short stacking energy: -34.495 Base-Backbone interact. energy: -0.258 local terms energy: -67.695440 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -106.409089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.409089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.409089 (E_RNA) where: Base-Base interactions energy: -46.618 where: short stacking energy: -32.191 Base-Backbone interact. energy: -0.196 local terms energy: -59.594997 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -1.206 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: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -87.859910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.859910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.859910 (E_RNA) where: Base-Base interactions energy: -29.319 where: short stacking energy: -24.849 Base-Backbone interact. energy: -0.271 local terms energy: -58.270570 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: 1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -88.201781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.201781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.201781 (E_RNA) where: Base-Base interactions energy: -37.445 where: short stacking energy: -21.765 Base-Backbone interact. energy: -1.461 local terms energy: -49.295323 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -79.422045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.422045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.422045 (E_RNA) where: Base-Base interactions energy: -31.532 where: short stacking energy: -31.532 Base-Backbone interact. energy: -0.390 local terms energy: -47.499752 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -8.505 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: 1.066 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: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -237.419770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.419770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.419770 (E_RNA) where: Base-Base interactions energy: -139.836 where: short stacking energy: -82.004 Base-Backbone interact. energy: -0.611 local terms energy: -96.972978 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -26.052 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: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -228.750197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.750197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.750197 (E_RNA) where: Base-Base interactions energy: -139.207 where: short stacking energy: -75.536 Base-Backbone interact. energy: -0.057 local terms energy: -89.486149 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -26.098 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: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -214.478670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.478670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.478670 (E_RNA) where: Base-Base interactions energy: -132.142 where: short stacking energy: -53.243 Base-Backbone interact. energy: -0.092 local terms energy: -82.243784 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -16.239 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: 65 Temperature: 1.050000 Total energy: -223.733330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.733330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.733330 (E_RNA) where: Base-Base interactions energy: -132.073 where: short stacking energy: -80.236 Base-Backbone interact. energy: -2.122 local terms energy: -89.538111 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -131.197475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.197475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.197475 (E_RNA) where: Base-Base interactions energy: -62.696 where: short stacking energy: -40.221 Base-Backbone interact. energy: -0.244 local terms energy: -68.257577 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -105.067684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.067684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.067684 (E_RNA) where: Base-Base interactions energy: -42.943 where: short stacking energy: -40.479 Base-Backbone interact. energy: -0.329 local terms energy: -61.795826 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -117.206326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.206326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.206326 (E_RNA) where: Base-Base interactions energy: -58.652 where: short stacking energy: -29.418 Base-Backbone interact. energy: -0.126 local terms energy: -58.428611 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -1.505 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: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -100.019561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.019561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.019561 (E_RNA) where: Base-Base interactions energy: -33.746 where: short stacking energy: -33.746 Base-Backbone interact. energy: -0.103 local terms energy: -66.170661 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -9.602 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -76.313312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.313312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.313312 (E_RNA) where: Base-Base interactions energy: -23.188 where: short stacking energy: -20.579 Base-Backbone interact. energy: 0.330 local terms energy: -53.455158 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: 0.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -86.533558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.533558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.533558 (E_RNA) where: Base-Base interactions energy: -32.073 where: short stacking energy: -26.435 Base-Backbone interact. energy: -0.132 local terms energy: -54.329065 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -9.191 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -249.484735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.484735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.484735 (E_RNA) where: Base-Base interactions energy: -148.965 where: short stacking energy: -87.538 Base-Backbone interact. energy: -0.633 local terms energy: -99.886575 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -232.267477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.267477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.267477 (E_RNA) where: Base-Base interactions energy: -140.783 where: short stacking energy: -83.467 Base-Backbone interact. energy: -0.009 local terms energy: -91.474708 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -229.385554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.385554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.385554 (E_RNA) where: Base-Base interactions energy: -140.763 where: short stacking energy: -81.824 Base-Backbone interact. energy: -0.015 local terms energy: -88.607112 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -195.550654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.550654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.550654 (E_RNA) where: Base-Base interactions energy: -122.381 where: short stacking energy: -65.618 Base-Backbone interact. energy: -0.287 local terms energy: -72.883212 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -15.528 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -116.668210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.668210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.668210 (E_RNA) where: Base-Base interactions energy: -48.027 where: short stacking energy: -46.784 Base-Backbone interact. energy: -0.037 local terms energy: -68.603573 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -11.688 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -102.385260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.385260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.385260 (E_RNA) where: Base-Base interactions energy: -39.593 where: short stacking energy: -39.593 Base-Backbone interact. energy: -1.363 local terms energy: -61.429722 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -94.574515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.574515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.574515 (E_RNA) where: Base-Base interactions energy: -28.078 where: short stacking energy: -28.078 Base-Backbone interact. energy: -0.163 local terms energy: -66.333274 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -93.072492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.072492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.072492 (E_RNA) where: Base-Base interactions energy: -36.836 where: short stacking energy: -31.959 Base-Backbone interact. energy: 0.990 local terms energy: -57.226887 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -79.382002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.382002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.382002 (E_RNA) where: Base-Base interactions energy: -20.358 where: short stacking energy: -20.358 Base-Backbone interact. energy: -0.161 local terms energy: -58.863548 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -0.234 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: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -84.858627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.858627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.858627 (E_RNA) where: Base-Base interactions energy: -30.562 where: short stacking energy: -25.339 Base-Backbone interact. energy: -0.404 local terms energy: -53.893313 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -244.769544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.769544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.769544 (E_RNA) where: Base-Base interactions energy: -147.324 where: short stacking energy: -87.356 Base-Backbone interact. energy: -0.003 local terms energy: -97.442935 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -24.998 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: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -227.566338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.566338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.566338 (E_RNA) where: Base-Base interactions energy: -137.900 where: short stacking energy: -84.774 Base-Backbone interact. energy: -0.022 local terms energy: -89.644536 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -240.208565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.208565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.208565 (E_RNA) where: Base-Base interactions energy: -153.269 where: short stacking energy: -79.755 Base-Backbone interact. energy: 0.922 local terms energy: -87.862062 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -187.730794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.730794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.730794 (E_RNA) where: Base-Base interactions energy: -108.615 where: short stacking energy: -55.738 Base-Backbone interact. energy: -0.713 local terms energy: -78.402664 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -109.791634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.791634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.791634 (E_RNA) where: Base-Base interactions energy: -42.416 where: short stacking energy: -37.432 Base-Backbone interact. energy: -0.056 local terms energy: -67.319706 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -125.505975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.505975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.505975 (E_RNA) where: Base-Base interactions energy: -67.564 where: short stacking energy: -34.968 Base-Backbone interact. energy: -0.101 local terms energy: -57.841703 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -5.177 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: 67 Temperature: 1.200000 Total energy: -107.086217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.086217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.086217 (E_RNA) where: Base-Base interactions energy: -39.812 where: short stacking energy: -36.611 Base-Backbone interact. energy: -0.078 local terms energy: -67.195884 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -10.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -102.168256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.168256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.168256 (E_RNA) where: Base-Base interactions energy: -37.107 where: short stacking energy: -37.020 Base-Backbone interact. energy: -0.191 local terms energy: -64.869393 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -81.725533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.725533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.725533 (E_RNA) where: Base-Base interactions energy: -27.848 where: short stacking energy: -21.582 Base-Backbone interact. energy: -0.260 local terms energy: -53.617407 where: bonds (distance) C4'-P energy: -9.783 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -79.111600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.111600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.111600 (E_RNA) where: Base-Base interactions energy: -21.007 where: short stacking energy: -21.007 Base-Backbone interact. energy: -0.012 local terms energy: -58.092604 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -243.691082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.691082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.691082 (E_RNA) where: Base-Base interactions energy: -145.773 where: short stacking energy: -86.486 Base-Backbone interact. energy: -0.198 local terms energy: -97.719918 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -26.658 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: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -231.960879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.960879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.960879 (E_RNA) where: Base-Base interactions energy: -138.538 where: short stacking energy: -72.510 Base-Backbone interact. energy: -0.122 local terms energy: -93.300830 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -233.360332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.360332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.360332 (E_RNA) where: Base-Base interactions energy: -144.472 where: short stacking energy: -81.548 Base-Backbone interact. energy: -0.007 local terms energy: -88.881781 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -24.822 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: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -202.855523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.855523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.855523 (E_RNA) where: Base-Base interactions energy: -113.816 where: short stacking energy: -65.541 Base-Backbone interact. energy: -0.145 local terms energy: -88.895300 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -22.913 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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -170.445393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.445393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.445393 (E_RNA) where: Base-Base interactions energy: -93.506 where: short stacking energy: -51.443 Base-Backbone interact. energy: -0.098 local terms energy: -76.842258 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -105.013312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.013312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.013312 (E_RNA) where: Base-Base interactions energy: -39.311 where: short stacking energy: -38.070 Base-Backbone interact. energy: -0.087 local terms energy: -65.615499 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -8.629 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: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -126.262309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.262309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.262309 (E_RNA) where: Base-Base interactions energy: -67.205 where: short stacking energy: -36.914 Base-Backbone interact. energy: 1.084 local terms energy: -60.141027 where: bonds (distance) C4'-P energy: -9.723 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -102.646614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.646614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.646614 (E_RNA) where: Base-Base interactions energy: -41.974 where: short stacking energy: -23.672 Base-Backbone interact. energy: -0.203 local terms energy: -60.468831 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: -5.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -86.796417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.796417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.796417 (E_RNA) where: Base-Base interactions energy: -29.768 where: short stacking energy: -27.062 Base-Backbone interact. energy: -0.498 local terms energy: -56.530501 where: bonds (distance) C4'-P energy: -9.257 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -82.952351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.952351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.952351 (E_RNA) where: Base-Base interactions energy: -25.993 where: short stacking energy: -26.793 Base-Backbone interact. energy: 0.521 local terms energy: -57.480565 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: -6.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -241.030392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.030392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.030392 (E_RNA) where: Base-Base interactions energy: -143.527 where: short stacking energy: -85.065 Base-Backbone interact. energy: -0.046 local terms energy: -97.457614 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -236.282747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.282747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.282747 (E_RNA) where: Base-Base interactions energy: -145.560 where: short stacking energy: -84.832 Base-Backbone interact. energy: -0.097 local terms energy: -90.626127 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -241.945938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.945938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.945938 (E_RNA) where: Base-Base interactions energy: -153.475 where: short stacking energy: -73.480 Base-Backbone interact. energy: -0.017 local terms energy: -88.454473 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -214.613661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.613661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.613661 (E_RNA) where: Base-Base interactions energy: -142.923 where: short stacking energy: -64.332 Base-Backbone interact. energy: -0.952 local terms energy: -70.738699 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -5.248 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: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -176.038812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.038812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.038812 (E_RNA) where: Base-Base interactions energy: -110.719 where: short stacking energy: -46.028 Base-Backbone interact. energy: -0.161 local terms energy: -65.158530 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -7.344 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: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -119.276934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.276934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.276934 (E_RNA) where: Base-Base interactions energy: -53.641 where: short stacking energy: -26.087 Base-Backbone interact. energy: -0.675 local terms energy: -64.961354 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -7.461 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: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -99.144617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.144617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.144617 (E_RNA) where: Base-Base interactions energy: -36.615 where: short stacking energy: -36.615 Base-Backbone interact. energy: -0.144 local terms energy: -62.385746 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -10.902 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -8.418 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: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -86.183456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.183456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.183456 (E_RNA) where: Base-Base interactions energy: -30.621 where: short stacking energy: -30.621 Base-Backbone interact. energy: -0.184 local terms energy: -55.379385 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -100.362842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.362842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.362842 (E_RNA) where: Base-Base interactions energy: -36.952 where: short stacking energy: -30.696 Base-Backbone interact. energy: -0.173 local terms energy: -63.237914 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -6.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -78.351992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.351992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.351992 (E_RNA) where: Base-Base interactions energy: -23.105 where: short stacking energy: -23.105 Base-Backbone interact. energy: -0.877 local terms energy: -54.369324 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: 3.236 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: 70 Temperature: 0.900000 Total energy: -250.845009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.845009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.845009 (E_RNA) where: Base-Base interactions energy: -161.080 where: short stacking energy: -84.186 Base-Backbone interact. energy: -0.139 local terms energy: -89.625873 where: bonds (distance) C4'-P energy: -11.339 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -28.805 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -222.414257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.414257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.414257 (E_RNA) where: Base-Base interactions energy: -137.204 where: short stacking energy: -68.800 Base-Backbone interact. energy: -1.742 local terms energy: -83.468902 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -226.387577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.387577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.387577 (E_RNA) where: Base-Base interactions energy: -141.532 where: short stacking energy: -72.636 Base-Backbone interact. energy: -0.207 local terms energy: -84.648815 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -228.749287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.749287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.749287 (E_RNA) where: Base-Base interactions energy: -147.416 where: short stacking energy: -65.623 Base-Backbone interact. energy: -0.072 local terms energy: -81.261471 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -23.051 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: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -126.135053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.135053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.135053 (E_RNA) where: Base-Base interactions energy: -55.905 where: short stacking energy: -39.620 Base-Backbone interact. energy: -0.179 local terms energy: -70.050758 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -7.759 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: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -193.720240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.720240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.720240 (E_RNA) where: Base-Base interactions energy: -122.831 where: short stacking energy: -44.986 Base-Backbone interact. energy: -0.046 local terms energy: -70.843130 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -13.448 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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -95.446924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.446924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.446924 (E_RNA) where: Base-Base interactions energy: -45.941 where: short stacking energy: -38.537 Base-Backbone interact. energy: -0.141 local terms energy: -49.364777 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -8.841 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -92.443853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.443853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.443853 (E_RNA) where: Base-Base interactions energy: -28.094 where: short stacking energy: -28.894 Base-Backbone interact. energy: -0.041 local terms energy: -64.308190 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -79.609920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.609920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.609920 (E_RNA) where: Base-Base interactions energy: -19.958 where: short stacking energy: -19.285 Base-Backbone interact. energy: -0.336 local terms energy: -59.315973 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: 4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -88.582922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.582922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.582922 (E_RNA) where: Base-Base interactions energy: -29.751 where: short stacking energy: -28.615 Base-Backbone interact. energy: -0.340 local terms energy: -58.491996 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -243.410347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.410347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.410347 (E_RNA) where: Base-Base interactions energy: -145.146 where: short stacking energy: -80.503 Base-Backbone interact. energy: -0.020 local terms energy: -98.244364 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -233.430543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.430543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.430543 (E_RNA) where: Base-Base interactions energy: -151.698 where: short stacking energy: -68.030 Base-Backbone interact. energy: -0.092 local terms energy: -81.639978 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -18.763 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: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -216.431270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.431270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.431270 (E_RNA) where: Base-Base interactions energy: -136.473 where: short stacking energy: -66.529 Base-Backbone interact. energy: -0.634 local terms energy: -79.324205 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -219.594532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.594532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.594532 (E_RNA) where: Base-Base interactions energy: -139.784 where: short stacking energy: -68.846 Base-Backbone interact. energy: -0.279 local terms energy: -79.532414 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -21.178 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: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -117.006025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.006025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.006025 (E_RNA) where: Base-Base interactions energy: -43.747 where: short stacking energy: -44.129 Base-Backbone interact. energy: 1.717 local terms energy: -74.976929 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -202.154569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.154569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.154569 (E_RNA) where: Base-Base interactions energy: -125.514 where: short stacking energy: -52.001 Base-Backbone interact. energy: -0.106 local terms energy: -76.534531 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -92.494065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.494065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.494065 (E_RNA) where: Base-Base interactions energy: -33.789 where: short stacking energy: -33.789 Base-Backbone interact. energy: -0.047 local terms energy: -58.657890 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -10.911 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -110.783825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.783825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.783825 (E_RNA) where: Base-Base interactions energy: -48.730 where: short stacking energy: -32.423 Base-Backbone interact. energy: -0.169 local terms energy: -61.884973 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -93.412942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.412942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.412942 (E_RNA) where: Base-Base interactions energy: -39.033 where: short stacking energy: -28.730 Base-Backbone interact. energy: -0.065 local terms energy: -54.314661 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -10.083 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -95.020456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.020456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.020456 (E_RNA) where: Base-Base interactions energy: -49.601 where: short stacking energy: -28.705 Base-Backbone interact. energy: -0.752 local terms energy: -44.667125 where: bonds (distance) C4'-P energy: -9.789 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -1.124 tors. eta vs tors. theta energy: -6.331 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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -241.072232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.072232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.072232 (E_RNA) where: Base-Base interactions energy: -147.293 where: short stacking energy: -87.572 Base-Backbone interact. energy: -0.558 local terms energy: -93.221235 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -23.937 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: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -220.374551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.374551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.374551 (E_RNA) where: Base-Base interactions energy: -138.837 where: short stacking energy: -58.738 Base-Backbone interact. energy: -0.198 local terms energy: -81.340028 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -15.251 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: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -217.438563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.438563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.438563 (E_RNA) where: Base-Base interactions energy: -134.629 where: short stacking energy: -68.953 Base-Backbone interact. energy: -0.775 local terms energy: -82.035066 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -215.508118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.508118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.508118 (E_RNA) where: Base-Base interactions energy: -127.610 where: short stacking energy: -72.602 Base-Backbone interact. energy: -0.003 local terms energy: -87.895223 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -205.757734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.757734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.757734 (E_RNA) where: Base-Base interactions energy: -129.028 where: short stacking energy: -58.828 Base-Backbone interact. energy: -0.031 local terms energy: -76.698714 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -106.974786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.974786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.974786 (E_RNA) where: Base-Base interactions energy: -40.070 where: short stacking energy: -23.562 Base-Backbone interact. energy: -0.737 local terms energy: -66.167468 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -97.194883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.194883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.194883 (E_RNA) where: Base-Base interactions energy: -37.668 where: short stacking energy: -25.610 Base-Backbone interact. energy: 0.251 local terms energy: -59.777833 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -85.071269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.071269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.071269 (E_RNA) where: Base-Base interactions energy: -24.847 where: short stacking energy: -24.847 Base-Backbone interact. energy: -0.239 local terms energy: -59.984861 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: 1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -98.802049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.802049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.802049 (E_RNA) where: Base-Base interactions energy: -54.626 where: short stacking energy: -16.551 Base-Backbone interact. energy: -0.380 local terms energy: -43.796681 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -7.109 flat angles P-C4'-P energy: -2.068 tors. eta vs tors. theta energy: -0.309 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: 72 Temperature: 1.350000 Total energy: -94.789516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.789516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.789516 (E_RNA) where: Base-Base interactions energy: -35.102 where: short stacking energy: -29.461 Base-Backbone interact. energy: -0.177 local terms energy: -59.510264 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -13.455 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: 73 Temperature: 0.900000 Total energy: -241.994843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.994843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.994843 (E_RNA) where: Base-Base interactions energy: -150.374 where: short stacking energy: -83.318 Base-Backbone interact. energy: 1.212 local terms energy: -92.832053 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -26.485 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: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -232.026240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.026240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.026240 (E_RNA) where: Base-Base interactions energy: -146.046 where: short stacking energy: -66.920 Base-Backbone interact. energy: -1.049 local terms energy: -84.931605 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -230.825232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.825232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.825232 (E_RNA) where: Base-Base interactions energy: -143.590 where: short stacking energy: -83.146 Base-Backbone interact. energy: -0.374 local terms energy: -86.860777 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -204.743776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.743776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.743776 (E_RNA) where: Base-Base interactions energy: -123.743 where: short stacking energy: -64.297 Base-Backbone interact. energy: -0.019 local terms energy: -80.981883 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -15.253 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: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -207.307042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.307042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.307042 (E_RNA) where: Base-Base interactions energy: -125.936 where: short stacking energy: -62.310 Base-Backbone interact. energy: 0.309 local terms energy: -81.679849 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -109.690148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.690148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.690148 (E_RNA) where: Base-Base interactions energy: -47.660 where: short stacking energy: -31.384 Base-Backbone interact. energy: -0.290 local terms energy: -61.739951 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -96.314644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.314644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.314644 (E_RNA) where: Base-Base interactions energy: -31.949 where: short stacking energy: -24.773 Base-Backbone interact. energy: -0.338 local terms energy: -64.027534 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: 1.347 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: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -93.600351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.600351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.600351 (E_RNA) where: Base-Base interactions energy: -30.395 where: short stacking energy: -30.201 Base-Backbone interact. energy: -0.010 local terms energy: -63.195053 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: 0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -104.161563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.161563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.161563 (E_RNA) where: Base-Base interactions energy: -43.600 where: short stacking energy: -21.255 Base-Backbone interact. energy: -0.252 local terms energy: -60.308938 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -84.668661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.668661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.668661 (E_RNA) where: Base-Base interactions energy: -35.600 where: short stacking energy: -24.610 Base-Backbone interact. energy: -0.295 local terms energy: -48.773400 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: 1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -247.009100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.009100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.009100 (E_RNA) where: Base-Base interactions energy: -156.042 where: short stacking energy: -76.854 Base-Backbone interact. energy: -0.431 local terms energy: -90.536504 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -24.194 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: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -223.857061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.857061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.857061 (E_RNA) where: Base-Base interactions energy: -138.518 where: short stacking energy: -80.464 Base-Backbone interact. energy: -0.001 local terms energy: -85.338878 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -21.950 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -218.878965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.878965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.878965 (E_RNA) where: Base-Base interactions energy: -130.710 where: short stacking energy: -75.434 Base-Backbone interact. energy: -0.215 local terms energy: -87.953160 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -217.266797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.266797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.266797 (E_RNA) where: Base-Base interactions energy: -141.568 where: short stacking energy: -70.913 Base-Backbone interact. energy: -0.052 local terms energy: -75.646466 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -16.756 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: 74 Temperature: 1.100000 Total energy: -195.849415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.849415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.849415 (E_RNA) where: Base-Base interactions energy: -123.692 where: short stacking energy: -54.507 Base-Backbone interact. energy: -0.092 local terms energy: -72.065365 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -1.829 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -99.061626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.061626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.061626 (E_RNA) where: Base-Base interactions energy: -34.692 where: short stacking energy: -24.877 Base-Backbone interact. energy: -0.124 local terms energy: -64.245845 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -2.455 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: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -106.454844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.454844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.454844 (E_RNA) where: Base-Base interactions energy: -34.427 where: short stacking energy: -34.427 Base-Backbone interact. energy: 0.521 local terms energy: -72.548115 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -9.214 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: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -87.977980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.977980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.977980 (E_RNA) where: Base-Base interactions energy: -33.960 where: short stacking energy: -21.099 Base-Backbone interact. energy: -0.474 local terms energy: -53.543818 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: 3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -81.249083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.249083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.249083 (E_RNA) where: Base-Base interactions energy: -24.831 where: short stacking energy: -20.817 Base-Backbone interact. energy: -0.302 local terms energy: -56.116234 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: 1.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -76.411168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.411168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.411168 (E_RNA) where: Base-Base interactions energy: -19.955 where: short stacking energy: -7.375 Base-Backbone interact. energy: -0.588 local terms energy: -55.868632 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -255.695578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.695578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.695578 (E_RNA) where: Base-Base interactions energy: -153.624 where: short stacking energy: -78.884 Base-Backbone interact. energy: -0.006 local terms energy: -102.065886 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -28.967 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: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -224.932508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.932508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.932508 (E_RNA) where: Base-Base interactions energy: -139.317 where: short stacking energy: -72.962 Base-Backbone interact. energy: 0.080 local terms energy: -85.695018 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -222.014799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.014799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.014799 (E_RNA) where: Base-Base interactions energy: -141.938 where: short stacking energy: -76.127 Base-Backbone interact. energy: -0.346 local terms energy: -79.730453 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -211.977462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.977462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.977462 (E_RNA) where: Base-Base interactions energy: -136.732 where: short stacking energy: -66.769 Base-Backbone interact. energy: -0.171 local terms energy: -75.074907 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -208.224965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.224965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.224965 (E_RNA) where: Base-Base interactions energy: -129.336 where: short stacking energy: -71.902 Base-Backbone interact. energy: 0.200 local terms energy: -79.089657 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -119.484143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.484143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.484143 (E_RNA) where: Base-Base interactions energy: -53.257 where: short stacking energy: -43.832 Base-Backbone interact. energy: -0.163 local terms energy: -66.063804 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -9.020 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: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -100.604760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.604760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.604760 (E_RNA) where: Base-Base interactions energy: -36.011 where: short stacking energy: -32.817 Base-Backbone interact. energy: -0.506 local terms energy: -64.088438 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -9.177 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: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -90.314374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.314374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.314374 (E_RNA) where: Base-Base interactions energy: -33.849 where: short stacking energy: -16.722 Base-Backbone interact. energy: 0.884 local terms energy: -57.349904 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -93.588158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.588158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.588158 (E_RNA) where: Base-Base interactions energy: -26.983 where: short stacking energy: -23.568 Base-Backbone interact. energy: -0.084 local terms energy: -66.520805 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -2.570 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -82.319365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.319365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.319365 (E_RNA) where: Base-Base interactions energy: -24.460 where: short stacking energy: -16.528 Base-Backbone interact. energy: -0.078 local terms energy: -57.781391 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -2.385 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: 76 Temperature: 0.900000 Total energy: -256.207131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.207131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.207131 (E_RNA) where: Base-Base interactions energy: -167.466 where: short stacking energy: -76.290 Base-Backbone interact. energy: -0.910 local terms energy: -87.830780 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -222.143188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.143188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.143188 (E_RNA) where: Base-Base interactions energy: -131.984 where: short stacking energy: -76.150 Base-Backbone interact. energy: -0.001 local terms energy: -90.158928 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -21.672 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: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -223.204756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.204756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.204756 (E_RNA) where: Base-Base interactions energy: -135.347 where: short stacking energy: -65.914 Base-Backbone interact. energy: -0.791 local terms energy: -87.066591 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -21.071 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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -205.472707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.472707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.472707 (E_RNA) where: Base-Base interactions energy: -120.660 where: short stacking energy: -65.108 Base-Backbone interact. energy: -0.142 local terms energy: -84.670897 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -214.808524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.808524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.808524 (E_RNA) where: Base-Base interactions energy: -129.479 where: short stacking energy: -76.041 Base-Backbone interact. energy: 0.418 local terms energy: -85.748006 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -112.980576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.980576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.980576 (E_RNA) where: Base-Base interactions energy: -47.639 where: short stacking energy: -39.524 Base-Backbone interact. energy: -0.263 local terms energy: -65.078425 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -102.844922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.844922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.844922 (E_RNA) where: Base-Base interactions energy: -31.121 where: short stacking energy: -29.940 Base-Backbone interact. energy: -0.482 local terms energy: -71.241504 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -5.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -90.940333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.940333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.940333 (E_RNA) where: Base-Base interactions energy: -30.660 where: short stacking energy: -28.793 Base-Backbone interact. energy: -0.250 local terms energy: -60.030293 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -83.429005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.429005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.429005 (E_RNA) where: Base-Base interactions energy: -26.053 where: short stacking energy: -25.908 Base-Backbone interact. energy: -0.249 local terms energy: -57.127148 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -88.940898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.940898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.940898 (E_RNA) where: Base-Base interactions energy: -31.581 where: short stacking energy: -27.713 Base-Backbone interact. energy: 0.138 local terms energy: -57.497481 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -240.954258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.954258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.954258 (E_RNA) where: Base-Base interactions energy: -155.984 where: short stacking energy: -80.094 Base-Backbone interact. energy: -0.521 local terms energy: -84.448646 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -224.031605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.031605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.031605 (E_RNA) where: Base-Base interactions energy: -136.823 where: short stacking energy: -66.550 Base-Backbone interact. energy: -1.184 local terms energy: -86.024033 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -19.291 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: 77 Temperature: 1.000000 Total energy: -228.572965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.572965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.572965 (E_RNA) where: Base-Base interactions energy: -142.328 where: short stacking energy: -81.357 Base-Backbone interact. energy: 0.240 local terms energy: -86.485545 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -26.920 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -207.215595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.215595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.215595 (E_RNA) where: Base-Base interactions energy: -128.614 where: short stacking energy: -65.074 Base-Backbone interact. energy: -0.291 local terms energy: -78.310701 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -202.147684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.147684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.147684 (E_RNA) where: Base-Base interactions energy: -120.897 where: short stacking energy: -56.004 Base-Backbone interact. energy: -0.153 local terms energy: -81.097929 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -16.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -101.806319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.806319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.806319 (E_RNA) where: Base-Base interactions energy: -33.837 where: short stacking energy: -25.906 Base-Backbone interact. energy: -0.065 local terms energy: -67.903683 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -104.180350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.180350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.180350 (E_RNA) where: Base-Base interactions energy: -45.685 where: short stacking energy: -32.582 Base-Backbone interact. energy: -0.266 local terms energy: -58.229535 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -9.143 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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -99.489570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.489570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.489570 (E_RNA) where: Base-Base interactions energy: -32.020 where: short stacking energy: -31.766 Base-Backbone interact. energy: -0.315 local terms energy: -67.154377 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -9.918 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -7.160 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: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -94.546082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.546082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.546082 (E_RNA) where: Base-Base interactions energy: -34.756 where: short stacking energy: -26.921 Base-Backbone interact. energy: 1.838 local terms energy: -61.628405 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -78.012899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.012899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.012899 (E_RNA) where: Base-Base interactions energy: -30.454 where: short stacking energy: -17.386 Base-Backbone interact. energy: -0.438 local terms energy: -47.121475 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: 3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -248.287408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.287408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.287408 (E_RNA) where: Base-Base interactions energy: -160.189 where: short stacking energy: -70.721 Base-Backbone interact. energy: -0.091 local terms energy: -88.008227 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -229.924547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.924547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.924547 (E_RNA) where: Base-Base interactions energy: -147.142 where: short stacking energy: -55.058 Base-Backbone interact. energy: -1.528 local terms energy: -81.254896 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -12.150 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: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -232.872149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.872149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.872149 (E_RNA) where: Base-Base interactions energy: -140.005 where: short stacking energy: -85.809 Base-Backbone interact. energy: -0.111 local terms energy: -92.755690 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -182.915232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.915232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.915232 (E_RNA) where: Base-Base interactions energy: -104.548 where: short stacking energy: -63.153 Base-Backbone interact. energy: -0.086 local terms energy: -78.280482 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -14.904 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: 78 Temperature: 1.100000 Total energy: -207.739712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.739712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.739712 (E_RNA) where: Base-Base interactions energy: -123.035 where: short stacking energy: -58.147 Base-Backbone interact. energy: -0.722 local terms energy: -83.982478 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -18.263 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: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -97.619462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.619462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.619462 (E_RNA) where: Base-Base interactions energy: -37.652 where: short stacking energy: -27.148 Base-Backbone interact. energy: -0.267 local terms energy: -59.700725 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -10.617 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: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -99.448554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.448554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.448554 (E_RNA) where: Base-Base interactions energy: -40.650 where: short stacking energy: -32.676 Base-Backbone interact. energy: 0.104 local terms energy: -58.903106 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -103.359544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.359544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.359544 (E_RNA) where: Base-Base interactions energy: -60.405 where: short stacking energy: -28.227 Base-Backbone interact. energy: -0.436 local terms energy: -42.517720 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -7.372 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: 5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -83.755206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.755206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.755206 (E_RNA) where: Base-Base interactions energy: -29.874 where: short stacking energy: -29.723 Base-Backbone interact. energy: -0.066 local terms energy: -53.816053 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -2.020 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: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -76.500291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.500291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.500291 (E_RNA) where: Base-Base interactions energy: -21.596 where: short stacking energy: -21.261 Base-Backbone interact. energy: -0.107 local terms energy: -54.797674 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: -2.346 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: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -255.364592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.364592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.364592 (E_RNA) where: Base-Base interactions energy: -165.625 where: short stacking energy: -70.977 Base-Backbone interact. energy: -0.100 local terms energy: -89.638965 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.739 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: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -222.061444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.061444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.061444 (E_RNA) where: Base-Base interactions energy: -137.135 where: short stacking energy: -62.089 Base-Backbone interact. energy: -0.422 local terms energy: -84.504255 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -223.718554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.718554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.718554 (E_RNA) where: Base-Base interactions energy: -133.461 where: short stacking energy: -73.072 Base-Backbone interact. energy: -0.001 local terms energy: -90.256765 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -23.532 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -227.156527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.156527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.156527 (E_RNA) where: Base-Base interactions energy: -139.631 where: short stacking energy: -70.785 Base-Backbone interact. energy: -0.126 local terms energy: -87.399505 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -184.709028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.709028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.709028 (E_RNA) where: Base-Base interactions energy: -113.325 where: short stacking energy: -62.584 Base-Backbone interact. energy: -0.199 local terms energy: -71.185533 where: bonds (distance) C4'-P energy: -9.465 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -99.433015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.433015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.433015 (E_RNA) where: Base-Base interactions energy: -41.883 where: short stacking energy: -24.032 Base-Backbone interact. energy: -1.208 local terms energy: -56.342165 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -106.495148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.495148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.495148 (E_RNA) where: Base-Base interactions energy: -56.811 where: short stacking energy: -35.838 Base-Backbone interact. energy: 0.220 local terms energy: -49.904744 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -3.733 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -98.198190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.198190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.198190 (E_RNA) where: Base-Base interactions energy: -42.641 where: short stacking energy: -35.628 Base-Backbone interact. energy: -0.317 local terms energy: -55.240361 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -84.312219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.312219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.312219 (E_RNA) where: Base-Base interactions energy: -30.070 where: short stacking energy: -28.275 Base-Backbone interact. energy: -1.628 local terms energy: -52.613724 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -5.450 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -4.948 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: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -80.917725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.917725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.917725 (E_RNA) where: Base-Base interactions energy: -22.460 where: short stacking energy: -20.771 Base-Backbone interact. energy: -0.125 local terms energy: -58.332639 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -0.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -246.720081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.720081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.720081 (E_RNA) where: Base-Base interactions energy: -158.990 where: short stacking energy: -69.306 Base-Backbone interact. energy: -1.203 local terms energy: -86.526700 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -226.290317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.290317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.290317 (E_RNA) where: Base-Base interactions energy: -148.242 where: short stacking energy: -72.699 Base-Backbone interact. energy: 0.555 local terms energy: -78.603931 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -229.965652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.965652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.965652 (E_RNA) where: Base-Base interactions energy: -143.217 where: short stacking energy: -73.473 Base-Backbone interact. energy: -0.008 local terms energy: -86.740911 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -203.165952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.165952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.165952 (E_RNA) where: Base-Base interactions energy: -125.243 where: short stacking energy: -64.575 Base-Backbone interact. energy: 0.850 local terms energy: -78.772220 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -164.300246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.300246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.300246 (E_RNA) where: Base-Base interactions energy: -102.346 where: short stacking energy: -51.963 Base-Backbone interact. energy: -0.597 local terms energy: -61.357490 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -119.133121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.133121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.133121 (E_RNA) where: Base-Base interactions energy: -64.914 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.107 local terms energy: -54.112517 where: bonds (distance) C4'-P energy: -8.732 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -0.412 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: 80 Temperature: 1.200000 Total energy: -97.152237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.152237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.152237 (E_RNA) where: Base-Base interactions energy: -39.529 where: short stacking energy: -39.529 Base-Backbone interact. energy: -0.076 local terms energy: -57.547928 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -5.248 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: 80 Temperature: 1.250000 Total energy: -92.025673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.025673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.025673 (E_RNA) where: Base-Base interactions energy: -34.664 where: short stacking energy: -22.444 Base-Backbone interact. energy: -0.203 local terms energy: -57.158878 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -85.709508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.709508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.709508 (E_RNA) where: Base-Base interactions energy: -24.782 where: short stacking energy: -24.782 Base-Backbone interact. energy: -0.093 local terms energy: -60.835115 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: 1.640 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: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -80.144674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.144674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.144674 (E_RNA) where: Base-Base interactions energy: -33.211 where: short stacking energy: -27.193 Base-Backbone interact. energy: -0.417 local terms energy: -46.516241 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -9.794 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: 2.031 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: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -252.237883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.237883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.237883 (E_RNA) where: Base-Base interactions energy: -162.729 where: short stacking energy: -72.121 Base-Backbone interact. energy: -1.154 local terms energy: -88.354596 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -238.648479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.648479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.648479 (E_RNA) where: Base-Base interactions energy: -146.200 where: short stacking energy: -84.502 Base-Backbone interact. energy: -0.218 local terms energy: -92.230218 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -221.826023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.826023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.826023 (E_RNA) where: Base-Base interactions energy: -144.798 where: short stacking energy: -64.015 Base-Backbone interact. energy: -0.153 local terms energy: -76.874824 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -203.759702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.759702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.759702 (E_RNA) where: Base-Base interactions energy: -127.479 where: short stacking energy: -65.064 Base-Backbone interact. energy: -0.951 local terms energy: -75.329307 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -147.059958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.059958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.059958 (E_RNA) where: Base-Base interactions energy: -74.147 where: short stacking energy: -49.658 Base-Backbone interact. energy: 1.536 local terms energy: -74.448406 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -108.751652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.751652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.751652 (E_RNA) where: Base-Base interactions energy: -38.130 where: short stacking energy: -34.415 Base-Backbone interact. energy: -0.684 local terms energy: -69.937272 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -106.890402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.890402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.890402 (E_RNA) where: Base-Base interactions energy: -42.047 where: short stacking energy: -28.899 Base-Backbone interact. energy: -0.165 local terms energy: -64.678351 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -111.132281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.132281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.132281 (E_RNA) where: Base-Base interactions energy: -51.045 where: short stacking energy: -44.179 Base-Backbone interact. energy: -0.187 local terms energy: -59.899722 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -6.558 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: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -91.828859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.828859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.828859 (E_RNA) where: Base-Base interactions energy: -30.782 where: short stacking energy: -28.417 Base-Backbone interact. energy: 2.194 local terms energy: -63.240446 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -77.487215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.487215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.487215 (E_RNA) where: Base-Base interactions energy: -15.327 where: short stacking energy: -15.079 Base-Backbone interact. energy: -0.799 local terms energy: -61.361285 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: 2.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -249.859354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.859354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.859354 (E_RNA) where: Base-Base interactions energy: -152.151 where: short stacking energy: -82.123 Base-Backbone interact. energy: -0.001 local terms energy: -97.706668 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -237.512734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.512734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.512734 (E_RNA) where: Base-Base interactions energy: -142.380 where: short stacking energy: -89.659 Base-Backbone interact. energy: -0.294 local terms energy: -94.838285 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -222.677442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.677442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.677442 (E_RNA) where: Base-Base interactions energy: -133.053 where: short stacking energy: -72.074 Base-Backbone interact. energy: -0.790 local terms energy: -88.834074 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -202.450957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.450957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.450957 (E_RNA) where: Base-Base interactions energy: -127.273 where: short stacking energy: -60.519 Base-Backbone interact. energy: -0.323 local terms energy: -74.855154 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -104.948396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.948396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.948396 (E_RNA) where: Base-Base interactions energy: -34.520 where: short stacking energy: -34.520 Base-Backbone interact. energy: -0.051 local terms energy: -70.377539 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -148.705742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.705742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.705742 (E_RNA) where: Base-Base interactions energy: -88.834 where: short stacking energy: -40.510 Base-Backbone interact. energy: -0.080 local terms energy: -59.791620 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -98.414040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.414040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.414040 (E_RNA) where: Base-Base interactions energy: -43.965 where: short stacking energy: -43.965 Base-Backbone interact. energy: -0.130 local terms energy: -54.319100 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -9.467 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -8.668 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: 82 Temperature: 1.250000 Total energy: -88.529648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.529648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.529648 (E_RNA) where: Base-Base interactions energy: -32.048 where: short stacking energy: -28.961 Base-Backbone interact. energy: 0.677 local terms energy: -57.159152 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -3.329 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -82.908123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.908123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.908123 (E_RNA) where: Base-Base interactions energy: -32.181 where: short stacking energy: -26.106 Base-Backbone interact. energy: -0.378 local terms energy: -50.348793 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: 2.832 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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -89.736745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.736745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.736745 (E_RNA) where: Base-Base interactions energy: -44.066 where: short stacking energy: -32.564 Base-Backbone interact. energy: -0.252 local terms energy: -45.418650 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -10.631 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -254.719973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.719973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.719973 (E_RNA) where: Base-Base interactions energy: -162.489 where: short stacking energy: -74.827 Base-Backbone interact. energy: -0.002 local terms energy: -92.228679 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -226.063573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.063573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.063573 (E_RNA) where: Base-Base interactions energy: -128.613 where: short stacking energy: -69.904 Base-Backbone interact. energy: -0.162 local terms energy: -97.288388 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -228.387447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.387447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.387447 (E_RNA) where: Base-Base interactions energy: -137.882 where: short stacking energy: -79.296 Base-Backbone interact. energy: -0.046 local terms energy: -90.459171 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -23.834 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: 83 Temperature: 1.050000 Total energy: -225.944529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.944529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.944529 (E_RNA) where: Base-Base interactions energy: -134.606 where: short stacking energy: -65.215 Base-Backbone interact. energy: -1.095 local terms energy: -90.243209 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -26.128 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: 83 Temperature: 1.100000 Total energy: -105.477151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.477151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.477151 (E_RNA) where: Base-Base interactions energy: -37.013 where: short stacking energy: -22.881 Base-Backbone interact. energy: -0.058 local terms energy: -68.406781 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -5.377 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: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -119.804795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.804795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.804795 (E_RNA) where: Base-Base interactions energy: -48.592 where: short stacking energy: -45.793 Base-Backbone interact. energy: -0.156 local terms energy: -71.056951 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -10.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -163.041373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.041373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.041373 (E_RNA) where: Base-Base interactions energy: -98.696 where: short stacking energy: -48.365 Base-Backbone interact. energy: -0.216 local terms energy: -64.129804 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -13.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -99.890950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.890950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.890950 (E_RNA) where: Base-Base interactions energy: -43.541 where: short stacking energy: -31.930 Base-Backbone interact. energy: -0.105 local terms energy: -56.244663 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -11.621 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -91.587282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.587282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.587282 (E_RNA) where: Base-Base interactions energy: -33.683 where: short stacking energy: -21.789 Base-Backbone interact. energy: 2.168 local terms energy: -60.072584 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: 2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -90.797227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.797227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.797227 (E_RNA) where: Base-Base interactions energy: -30.244 where: short stacking energy: -28.901 Base-Backbone interact. energy: 0.762 local terms energy: -61.315301 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -248.413388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.413388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.413388 (E_RNA) where: Base-Base interactions energy: -162.935 where: short stacking energy: -74.966 Base-Backbone interact. energy: -0.011 local terms energy: -85.467578 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -23.443 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -239.485297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.485297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.485297 (E_RNA) where: Base-Base interactions energy: -147.311 where: short stacking energy: -87.599 Base-Backbone interact. energy: 0.356 local terms energy: -92.530412 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -225.635485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.635485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.635485 (E_RNA) where: Base-Base interactions energy: -138.399 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.834 local terms energy: -86.402504 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -18.044 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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -205.804083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.804083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.804083 (E_RNA) where: Base-Base interactions energy: -122.392 where: short stacking energy: -51.064 Base-Backbone interact. energy: -0.099 local terms energy: -83.313298 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -18.050 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: 84 Temperature: 1.100000 Total energy: -114.303688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.303688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.303688 (E_RNA) where: Base-Base interactions energy: -36.476 where: short stacking energy: -36.476 Base-Backbone interact. energy: -0.113 local terms energy: -77.713913 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -99.989090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.989090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.989090 (E_RNA) where: Base-Base interactions energy: -34.849 where: short stacking energy: -26.878 Base-Backbone interact. energy: -0.083 local terms energy: -65.056627 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -3.695 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -105.592611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.592611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.592611 (E_RNA) where: Base-Base interactions energy: -39.746 where: short stacking energy: -39.746 Base-Backbone interact. energy: -0.242 local terms energy: -65.604996 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -185.600405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.600405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.600405 (E_RNA) where: Base-Base interactions energy: -105.657 where: short stacking energy: -54.701 Base-Backbone interact. energy: 0.307 local terms energy: -80.250840 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -90.356930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.356930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.356930 (E_RNA) where: Base-Base interactions energy: -34.604 where: short stacking energy: -33.086 Base-Backbone interact. energy: -0.181 local terms energy: -55.572170 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -79.164963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.164963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.164963 (E_RNA) where: Base-Base interactions energy: -19.031 where: short stacking energy: -19.031 Base-Backbone interact. energy: -0.342 local terms energy: -59.792587 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -9.037 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -247.720474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.720474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.720474 (E_RNA) where: Base-Base interactions energy: -162.646 where: short stacking energy: -79.787 Base-Backbone interact. energy: -0.001 local terms energy: -85.073708 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -238.404277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.404277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.404277 (E_RNA) where: Base-Base interactions energy: -150.639 where: short stacking energy: -83.056 Base-Backbone interact. energy: -0.000 local terms energy: -87.765035 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -223.973651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.973651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.973651 (E_RNA) where: Base-Base interactions energy: -140.167 where: short stacking energy: -66.365 Base-Backbone interact. energy: -0.055 local terms energy: -83.751843 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -230.994832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.994832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.994832 (E_RNA) where: Base-Base interactions energy: -139.022 where: short stacking energy: -73.204 Base-Backbone interact. energy: -0.005 local terms energy: -91.968004 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -108.243833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.243833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.243833 (E_RNA) where: Base-Base interactions energy: -43.069 where: short stacking energy: -43.069 Base-Backbone interact. energy: -0.070 local terms energy: -65.104596 where: bonds (distance) C4'-P energy: -11.207 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -8.355 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: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -109.651297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.651297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.651297 (E_RNA) where: Base-Base interactions energy: -53.225 where: short stacking energy: -35.866 Base-Backbone interact. energy: -0.515 local terms energy: -55.911580 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -110.084187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.084187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.084187 (E_RNA) where: Base-Base interactions energy: -47.138 where: short stacking energy: -34.276 Base-Backbone interact. energy: -1.048 local terms energy: -61.898009 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -91.909875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.909875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.909875 (E_RNA) where: Base-Base interactions energy: -35.899 where: short stacking energy: -35.899 Base-Backbone interact. energy: -0.181 local terms energy: -55.830024 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -104.386463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.386463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.386463 (E_RNA) where: Base-Base interactions energy: -59.918 where: short stacking energy: -21.360 Base-Backbone interact. energy: -1.103 local terms energy: -43.365378 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -8.811 flat angles C4'-P-C4' energy: -10.638 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: 1.782 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: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -83.761662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.761662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.761662 (E_RNA) where: Base-Base interactions energy: -26.025 where: short stacking energy: -21.250 Base-Backbone interact. energy: -0.387 local terms energy: -57.349924 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -257.121744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.121744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.121744 (E_RNA) where: Base-Base interactions energy: -157.691 where: short stacking energy: -75.629 Base-Backbone interact. energy: -0.231 local terms energy: -99.199146 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -237.563072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.563072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.563072 (E_RNA) where: Base-Base interactions energy: -145.852 where: short stacking energy: -90.256 Base-Backbone interact. energy: -0.684 local terms energy: -91.027684 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -24.022 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: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -228.918206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.918206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.918206 (E_RNA) where: Base-Base interactions energy: -143.734 where: short stacking energy: -60.222 Base-Backbone interact. energy: -0.839 local terms energy: -84.345337 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -15.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -218.579501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.579501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.579501 (E_RNA) where: Base-Base interactions energy: -138.057 where: short stacking energy: -66.275 Base-Backbone interact. energy: -0.459 local terms energy: -80.063453 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -10.739 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: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -115.325428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.325428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.325428 (E_RNA) where: Base-Base interactions energy: -50.195 where: short stacking energy: -50.146 Base-Backbone interact. energy: -1.033 local terms energy: -64.097002 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -9.049 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: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -104.600039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.600039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.600039 (E_RNA) where: Base-Base interactions energy: -38.326 where: short stacking energy: -35.440 Base-Backbone interact. energy: -0.148 local terms energy: -66.126088 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -9.538 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: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -111.666252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.666252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.666252 (E_RNA) where: Base-Base interactions energy: -52.088 where: short stacking energy: -32.357 Base-Backbone interact. energy: -0.234 local terms energy: -59.344856 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -0.933 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -93.605324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.605324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.605324 (E_RNA) where: Base-Base interactions energy: -31.083 where: short stacking energy: -30.433 Base-Backbone interact. energy: -0.145 local terms energy: -62.377723 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -89.770258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.770258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.770258 (E_RNA) where: Base-Base interactions energy: -33.760 where: short stacking energy: -33.760 Base-Backbone interact. energy: 1.182 local terms energy: -57.192167 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -112.733716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.733716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.733716 (E_RNA) where: Base-Base interactions energy: -48.537 where: short stacking energy: -26.755 Base-Backbone interact. energy: -0.030 local terms energy: -64.166646 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -248.003280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.003280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.003280 (E_RNA) where: Base-Base interactions energy: -160.155 where: short stacking energy: -72.443 Base-Backbone interact. energy: -0.018 local terms energy: -87.830376 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -241.939299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.939299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.939299 (E_RNA) where: Base-Base interactions energy: -144.263 where: short stacking energy: -68.840 Base-Backbone interact. energy: -0.249 local terms energy: -97.427876 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -219.807342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.807342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.807342 (E_RNA) where: Base-Base interactions energy: -131.687 where: short stacking energy: -69.927 Base-Backbone interact. energy: 0.181 local terms energy: -88.301530 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -18.642 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -197.531806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.531806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.531806 (E_RNA) where: Base-Base interactions energy: -122.849 where: short stacking energy: -62.226 Base-Backbone interact. energy: -0.966 local terms energy: -73.716231 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -13.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -118.386944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.386944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.386944 (E_RNA) where: Base-Base interactions energy: -48.986 where: short stacking energy: -47.081 Base-Backbone interact. energy: -0.172 local terms energy: -69.229498 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -113.104537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.104537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.104537 (E_RNA) where: Base-Base interactions energy: -51.095 where: short stacking energy: -32.246 Base-Backbone interact. energy: -0.294 local terms energy: -61.715491 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -98.118790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.118790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.118790 (E_RNA) where: Base-Base interactions energy: -44.727 where: short stacking energy: -36.353 Base-Backbone interact. energy: -0.706 local terms energy: -52.685610 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -1.074 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: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -93.736208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.736208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.736208 (E_RNA) where: Base-Base interactions energy: -33.797 where: short stacking energy: -33.797 Base-Backbone interact. energy: 1.017 local terms energy: -60.956492 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -5.711 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: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -97.873861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.873861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.873861 (E_RNA) where: Base-Base interactions energy: -31.318 where: short stacking energy: -31.318 Base-Backbone interact. energy: -0.229 local terms energy: -66.327086 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -2.991 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: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -103.679150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.679150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.679150 (E_RNA) where: Base-Base interactions energy: -44.590 where: short stacking energy: -25.000 Base-Backbone interact. energy: -0.130 local terms energy: -58.958984 where: bonds (distance) C4'-P energy: -8.126 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -8.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -240.126168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.126168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.126168 (E_RNA) where: Base-Base interactions energy: -156.319 where: short stacking energy: -71.941 Base-Backbone interact. energy: -1.432 local terms energy: -82.375284 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -242.258487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.258487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.258487 (E_RNA) where: Base-Base interactions energy: -152.985 where: short stacking energy: -83.191 Base-Backbone interact. energy: -0.086 local terms energy: -89.187799 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -26.796 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: 88 Temperature: 1.000000 Total energy: -225.426208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.426208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.426208 (E_RNA) where: Base-Base interactions energy: -135.211 where: short stacking energy: -79.750 Base-Backbone interact. energy: -0.040 local terms energy: -90.175120 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -219.961841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.961841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.961841 (E_RNA) where: Base-Base interactions energy: -135.866 where: short stacking energy: -71.829 Base-Backbone interact. energy: -0.025 local terms energy: -84.071457 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -117.569899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.569899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.569899 (E_RNA) where: Base-Base interactions energy: -43.145 where: short stacking energy: -41.295 Base-Backbone interact. energy: -0.321 local terms energy: -74.103878 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -12.348 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: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -119.052139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.052139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.052139 (E_RNA) where: Base-Base interactions energy: -51.085 where: short stacking energy: -51.085 Base-Backbone interact. energy: -0.113 local terms energy: -67.854655 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -12.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -98.219723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.219723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.219723 (E_RNA) where: Base-Base interactions energy: -36.367 where: short stacking energy: -32.136 Base-Backbone interact. energy: -0.129 local terms energy: -61.724350 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -2.250 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: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -100.781926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.781926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.781926 (E_RNA) where: Base-Base interactions energy: -40.265 where: short stacking energy: -24.070 Base-Backbone interact. energy: -1.103 local terms energy: -59.413099 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -85.126775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.126775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.126775 (E_RNA) where: Base-Base interactions energy: -33.190 where: short stacking energy: -27.878 Base-Backbone interact. energy: 4.396 local terms energy: -56.333248 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -2.173 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -84.299959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.299959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.299959 (E_RNA) where: Base-Base interactions energy: -27.387 where: short stacking energy: -27.001 Base-Backbone interact. energy: 1.306 local terms energy: -58.218693 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -8.725 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -251.483134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.483134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.483134 (E_RNA) where: Base-Base interactions energy: -161.027 where: short stacking energy: -64.871 Base-Backbone interact. energy: -0.876 local terms energy: -89.579581 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -21.978 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -232.364620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.364620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.364620 (E_RNA) where: Base-Base interactions energy: -139.508 where: short stacking energy: -80.840 Base-Backbone interact. energy: -0.004 local terms energy: -92.852404 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -218.683943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.683943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.683943 (E_RNA) where: Base-Base interactions energy: -138.865 where: short stacking energy: -62.143 Base-Backbone interact. energy: -0.204 local terms energy: -79.614885 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -217.152031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.152031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.152031 (E_RNA) where: Base-Base interactions energy: -139.706 where: short stacking energy: -76.204 Base-Backbone interact. energy: -0.593 local terms energy: -76.852824 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -20.606 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -116.695475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.695475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.695475 (E_RNA) where: Base-Base interactions energy: -50.516 where: short stacking energy: -39.870 Base-Backbone interact. energy: -0.262 local terms energy: -65.916731 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -108.031666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.031666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.031666 (E_RNA) where: Base-Base interactions energy: -57.011 where: short stacking energy: -41.418 Base-Backbone interact. energy: -0.223 local terms energy: -50.797513 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -9.104 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -2.033 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: 89 Temperature: 1.200000 Total energy: -97.782113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.782113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.782113 (E_RNA) where: Base-Base interactions energy: -30.798 where: short stacking energy: -27.955 Base-Backbone interact. energy: -0.112 local terms energy: -66.872792 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -91.652468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.652468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.652468 (E_RNA) where: Base-Base interactions energy: -37.027 where: short stacking energy: -13.288 Base-Backbone interact. energy: -0.256 local terms energy: -54.369340 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: 0.618 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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -92.739846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.739846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.739846 (E_RNA) where: Base-Base interactions energy: -33.021 where: short stacking energy: -23.567 Base-Backbone interact. energy: -0.100 local terms energy: -59.619249 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -7.237 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: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -89.435099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.435099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.435099 (E_RNA) where: Base-Base interactions energy: -25.825 where: short stacking energy: -20.562 Base-Backbone interact. energy: -0.139 local terms energy: -63.471998 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -4.615 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: 90 Temperature: 0.900000 Total energy: -251.740438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.740438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.740438 (E_RNA) where: Base-Base interactions energy: -159.798 where: short stacking energy: -74.665 Base-Backbone interact. energy: -0.065 local terms energy: -91.877039 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -238.461000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.461000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.461000 (E_RNA) where: Base-Base interactions energy: -142.061 where: short stacking energy: -85.293 Base-Backbone interact. energy: -1.262 local terms energy: -95.138250 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -227.177097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.177097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.177097 (E_RNA) where: Base-Base interactions energy: -139.037 where: short stacking energy: -71.430 Base-Backbone interact. energy: 0.270 local terms energy: -88.410927 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -221.549933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.549933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.549933 (E_RNA) where: Base-Base interactions energy: -132.909 where: short stacking energy: -69.341 Base-Backbone interact. energy: -0.581 local terms energy: -88.059615 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -116.424044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.424044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.424044 (E_RNA) where: Base-Base interactions energy: -49.151 where: short stacking energy: -44.593 Base-Backbone interact. energy: -0.192 local terms energy: -67.081702 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -10.489 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -101.340683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.340683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.340683 (E_RNA) where: Base-Base interactions energy: -50.342 where: short stacking energy: -24.324 Base-Backbone interact. energy: -0.036 local terms energy: -50.962924 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: 3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -96.519251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.519251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.519251 (E_RNA) where: Base-Base interactions energy: -42.095 where: short stacking energy: -35.768 Base-Backbone interact. energy: -0.247 local terms energy: -54.176871 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -103.274883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.274883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.274883 (E_RNA) where: Base-Base interactions energy: -48.445 where: short stacking energy: -31.256 Base-Backbone interact. energy: -0.077 local terms energy: -54.752962 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -10.625 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -84.425030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.425030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.425030 (E_RNA) where: Base-Base interactions energy: -22.354 where: short stacking energy: -19.829 Base-Backbone interact. energy: 0.636 local terms energy: -62.706935 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: 1.130 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: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -94.097244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.097244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.097244 (E_RNA) where: Base-Base interactions energy: -34.238 where: short stacking energy: -32.403 Base-Backbone interact. energy: -0.236 local terms energy: -59.623946 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -248.718028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.718028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.718028 (E_RNA) where: Base-Base interactions energy: -156.924 where: short stacking energy: -71.885 Base-Backbone interact. energy: -0.148 local terms energy: -91.645513 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -14.137 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: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -232.069470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.069470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.069470 (E_RNA) where: Base-Base interactions energy: -140.113 where: short stacking energy: -76.800 Base-Backbone interact. energy: -0.141 local terms energy: -91.815110 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -225.920868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.920868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.920868 (E_RNA) where: Base-Base interactions energy: -138.927 where: short stacking energy: -70.902 Base-Backbone interact. energy: -1.269 local terms energy: -85.724877 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -218.284056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.284056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.284056 (E_RNA) where: Base-Base interactions energy: -129.684 where: short stacking energy: -77.350 Base-Backbone interact. energy: 0.416 local terms energy: -89.016041 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -20.769 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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -107.581686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.581686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.581686 (E_RNA) where: Base-Base interactions energy: -44.505 where: short stacking energy: -35.681 Base-Backbone interact. energy: 0.480 local terms energy: -63.556131 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -1.706 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -103.245850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.245850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.245850 (E_RNA) where: Base-Base interactions energy: -40.112 where: short stacking energy: -33.146 Base-Backbone interact. energy: -0.208 local terms energy: -62.925257 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -3.538 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: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -104.265034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.265034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.265034 (E_RNA) where: Base-Base interactions energy: -41.699 where: short stacking energy: -29.859 Base-Backbone interact. energy: -0.000 local terms energy: -62.565560 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -93.747579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.747579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.747579 (E_RNA) where: Base-Base interactions energy: -37.927 where: short stacking energy: -23.685 Base-Backbone interact. energy: -0.195 local terms energy: -55.625533 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -101.271665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.271665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.271665 (E_RNA) where: Base-Base interactions energy: -43.906 where: short stacking energy: -42.225 Base-Backbone interact. energy: -0.048 local terms energy: -57.317691 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -7.995 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -77.016926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.016926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.016926 (E_RNA) where: Base-Base interactions energy: -23.358 where: short stacking energy: -21.028 Base-Backbone interact. energy: -0.327 local terms energy: -53.331489 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: 0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -253.068763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.068763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.068763 (E_RNA) where: Base-Base interactions energy: -164.819 where: short stacking energy: -75.752 Base-Backbone interact. energy: -0.139 local terms energy: -88.111116 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -234.806438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.806438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.806438 (E_RNA) where: Base-Base interactions energy: -141.499 where: short stacking energy: -80.183 Base-Backbone interact. energy: -0.007 local terms energy: -93.300743 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -15.699 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: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -228.502474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.502474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.502474 (E_RNA) where: Base-Base interactions energy: -141.489 where: short stacking energy: -84.635 Base-Backbone interact. energy: -0.002 local terms energy: -87.011671 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -218.356007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.356007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.356007 (E_RNA) where: Base-Base interactions energy: -144.009 where: short stacking energy: -67.067 Base-Backbone interact. energy: -0.030 local terms energy: -74.317013 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -9.586 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -116.344588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.344588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.344588 (E_RNA) where: Base-Base interactions energy: -53.766 where: short stacking energy: -27.587 Base-Backbone interact. energy: -0.235 local terms energy: -62.343308 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -11.294 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -0.463 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: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -112.007015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.007015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.007015 (E_RNA) where: Base-Base interactions energy: -49.354 where: short stacking energy: -37.834 Base-Backbone interact. energy: -0.565 local terms energy: -62.087753 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -10.673 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -10.067 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: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -95.780923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.780923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.780923 (E_RNA) where: Base-Base interactions energy: -31.594 where: short stacking energy: -29.711 Base-Backbone interact. energy: -0.286 local terms energy: -63.900829 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -3.351 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: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -94.950445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.950445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.950445 (E_RNA) where: Base-Base interactions energy: -35.395 where: short stacking energy: -27.446 Base-Backbone interact. energy: -0.259 local terms energy: -59.296405 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -99.154381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.154381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.154381 (E_RNA) where: Base-Base interactions energy: -45.152 where: short stacking energy: -35.752 Base-Backbone interact. energy: -0.209 local terms energy: -53.793386 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -2.544 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -81.444388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.444388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.444388 (E_RNA) where: Base-Base interactions energy: -27.010 where: short stacking energy: -26.867 Base-Backbone interact. energy: 2.311 local terms energy: -56.745404 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -7.332 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -252.320256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.320256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.320256 (E_RNA) where: Base-Base interactions energy: -162.493 where: short stacking energy: -70.105 Base-Backbone interact. energy: -0.171 local terms energy: -89.656489 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -11.855 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: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -236.187150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.187150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.187150 (E_RNA) where: Base-Base interactions energy: -140.689 where: short stacking energy: -78.844 Base-Backbone interact. energy: -0.015 local terms energy: -95.482321 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -23.125 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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -213.164839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.164839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.164839 (E_RNA) where: Base-Base interactions energy: -129.367 where: short stacking energy: -71.911 Base-Backbone interact. energy: -0.388 local terms energy: -83.410073 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -216.256516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.256516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.256516 (E_RNA) where: Base-Base interactions energy: -133.984 where: short stacking energy: -64.760 Base-Backbone interact. energy: -0.009 local terms energy: -82.263608 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -113.255908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.255908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.255908 (E_RNA) where: Base-Base interactions energy: -49.826 where: short stacking energy: -28.907 Base-Backbone interact. energy: 0.250 local terms energy: -63.679607 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -115.002880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.002880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.002880 (E_RNA) where: Base-Base interactions energy: -59.940 where: short stacking energy: -39.841 Base-Backbone interact. energy: 1.648 local terms energy: -56.711039 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -109.991114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.991114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.991114 (E_RNA) where: Base-Base interactions energy: -45.841 where: short stacking energy: -44.517 Base-Backbone interact. energy: -0.567 local terms energy: -63.583746 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -97.641125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.641125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.641125 (E_RNA) where: Base-Base interactions energy: -37.006 where: short stacking energy: -32.403 Base-Backbone interact. energy: -0.159 local terms energy: -60.476822 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -4.978 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -9.346 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: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -93.812526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.812526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.812526 (E_RNA) where: Base-Base interactions energy: -36.804 where: short stacking energy: -32.116 Base-Backbone interact. energy: 2.956 local terms energy: -59.964327 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -97.455365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.455365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.455365 (E_RNA) where: Base-Base interactions energy: -47.979 where: short stacking energy: -43.552 Base-Backbone interact. energy: -0.119 local terms energy: -49.358131 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -248.306638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.306638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.306638 (E_RNA) where: Base-Base interactions energy: -158.846 where: short stacking energy: -66.129 Base-Backbone interact. energy: -0.214 local terms energy: -89.247129 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -241.433446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.433446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.433446 (E_RNA) where: Base-Base interactions energy: -141.484 where: short stacking energy: -82.572 Base-Backbone interact. energy: -0.291 local terms energy: -99.657983 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -237.347553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.347553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.347553 (E_RNA) where: Base-Base interactions energy: -144.650 where: short stacking energy: -80.598 Base-Backbone interact. energy: -0.023 local terms energy: -92.673984 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -190.305231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.305231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.305231 (E_RNA) where: Base-Base interactions energy: -117.230 where: short stacking energy: -53.900 Base-Backbone interact. energy: -0.182 local terms energy: -72.892919 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -11.577 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: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -110.320393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.320393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.320393 (E_RNA) where: Base-Base interactions energy: -44.917 where: short stacking energy: -32.986 Base-Backbone interact. energy: -0.207 local terms energy: -65.196600 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -8.827 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: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -101.137907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.137907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.137907 (E_RNA) where: Base-Base interactions energy: -34.904 where: short stacking energy: -32.073 Base-Backbone interact. energy: -0.351 local terms energy: -65.883183 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -14.955 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -94.912518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.912518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.912518 (E_RNA) where: Base-Base interactions energy: -39.643 where: short stacking energy: -34.261 Base-Backbone interact. energy: -0.214 local terms energy: -55.055891 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -4.581 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -87.115978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.115978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.115978 (E_RNA) where: Base-Base interactions energy: -28.503 where: short stacking energy: -24.930 Base-Backbone interact. energy: -0.227 local terms energy: -58.386345 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -9.410 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -82.893057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.893057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.893057 (E_RNA) where: Base-Base interactions energy: -29.914 where: short stacking energy: -19.812 Base-Backbone interact. energy: -0.715 local terms energy: -52.264229 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: 2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -87.087307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.087307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.087307 (E_RNA) where: Base-Base interactions energy: -28.757 where: short stacking energy: -28.857 Base-Backbone interact. energy: 0.213 local terms energy: -58.543806 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -258.824815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.824815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.824815 (E_RNA) where: Base-Base interactions energy: -163.860 where: short stacking energy: -74.685 Base-Backbone interact. energy: -0.128 local terms energy: -94.836559 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -24.043 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: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -235.180418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.180418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.180418 (E_RNA) where: Base-Base interactions energy: -139.427 where: short stacking energy: -74.310 Base-Backbone interact. energy: -0.002 local terms energy: -95.751333 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -215.952239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.952239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.952239 (E_RNA) where: Base-Base interactions energy: -128.689 where: short stacking energy: -66.120 Base-Backbone interact. energy: -0.091 local terms energy: -87.171761 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -204.231186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.231186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.231186 (E_RNA) where: Base-Base interactions energy: -125.759 where: short stacking energy: -64.361 Base-Backbone interact. energy: -0.178 local terms energy: -78.294333 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -112.267710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.267710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.267710 (E_RNA) where: Base-Base interactions energy: -48.210 where: short stacking energy: -37.111 Base-Backbone interact. energy: 0.928 local terms energy: -64.985752 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -9.194 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: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -149.902679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.902679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.902679 (E_RNA) where: Base-Base interactions energy: -83.172 where: short stacking energy: -43.757 Base-Backbone interact. energy: -0.141 local terms energy: -66.588927 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -97.276073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.276073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.276073 (E_RNA) where: Base-Base interactions energy: -35.532 where: short stacking energy: -29.629 Base-Backbone interact. energy: -0.253 local terms energy: -61.490407 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -96.367344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.367344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.367344 (E_RNA) where: Base-Base interactions energy: -37.554 where: short stacking energy: -25.180 Base-Backbone interact. energy: -1.516 local terms energy: -57.297227 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: 2.700 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: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -90.163616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.163616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.163616 (E_RNA) where: Base-Base interactions energy: -41.604 where: short stacking energy: -27.337 Base-Backbone interact. energy: -0.269 local terms energy: -48.290924 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -81.784026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.784026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.784026 (E_RNA) where: Base-Base interactions energy: -25.456 where: short stacking energy: -25.456 Base-Backbone interact. energy: -0.139 local terms energy: -56.189210 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -8.985 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -256.277180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.277180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.277180 (E_RNA) where: Base-Base interactions energy: -161.778 where: short stacking energy: -81.000 Base-Backbone interact. energy: -0.109 local terms energy: -94.389995 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -231.727673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.727673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.727673 (E_RNA) where: Base-Base interactions energy: -149.796 where: short stacking energy: -82.797 Base-Backbone interact. energy: -0.003 local terms energy: -81.929554 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -25.608 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: 96 Temperature: 1.000000 Total energy: -213.741482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.741482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.741482 (E_RNA) where: Base-Base interactions energy: -121.863 where: short stacking energy: -66.962 Base-Backbone interact. energy: 1.582 local terms energy: -93.460232 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -12.920 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: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -198.187488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.187488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.187488 (E_RNA) where: Base-Base interactions energy: -117.622 where: short stacking energy: -62.001 Base-Backbone interact. energy: -0.251 local terms energy: -80.314253 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -12.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -161.207673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.207673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.207673 (E_RNA) where: Base-Base interactions energy: -86.861 where: short stacking energy: -55.669 Base-Backbone interact. energy: 0.484 local terms energy: -74.831046 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -109.242870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.242870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.242870 (E_RNA) where: Base-Base interactions energy: -40.355 where: short stacking energy: -40.355 Base-Backbone interact. energy: 0.290 local terms energy: -69.178067 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -97.002029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.002029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.002029 (E_RNA) where: Base-Base interactions energy: -36.595 where: short stacking energy: -36.397 Base-Backbone interact. energy: 1.848 local terms energy: -62.254564 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -8.541 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -89.569247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.569247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.569247 (E_RNA) where: Base-Base interactions energy: -35.397 where: short stacking energy: -30.233 Base-Backbone interact. energy: -0.533 local terms energy: -53.639319 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -8.814 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: 0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -94.086549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.086549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.086549 (E_RNA) where: Base-Base interactions energy: -37.548 where: short stacking energy: -35.954 Base-Backbone interact. energy: -0.382 local terms energy: -56.156572 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -3.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -76.975592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.975592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.975592 (E_RNA) where: Base-Base interactions energy: -24.040 where: short stacking energy: -22.854 Base-Backbone interact. energy: -0.226 local terms energy: -52.709562 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -0.214 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: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -253.664963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.664963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.664963 (E_RNA) where: Base-Base interactions energy: -160.180 where: short stacking energy: -73.569 Base-Backbone interact. energy: -0.054 local terms energy: -93.431538 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -248.066723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.066723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.066723 (E_RNA) where: Base-Base interactions energy: -150.568 where: short stacking energy: -83.397 Base-Backbone interact. energy: 0.187 local terms energy: -97.685043 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -13.510 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: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -213.156904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.156904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.156904 (E_RNA) where: Base-Base interactions energy: -125.391 where: short stacking energy: -69.089 Base-Backbone interact. energy: -0.106 local terms energy: -87.659438 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -179.224231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.224231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.224231 (E_RNA) where: Base-Base interactions energy: -105.188 where: short stacking energy: -54.467 Base-Backbone interact. energy: -0.287 local terms energy: -73.749371 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -163.612448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.612448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.612448 (E_RNA) where: Base-Base interactions energy: -92.987 where: short stacking energy: -41.981 Base-Backbone interact. energy: -0.160 local terms energy: -70.466161 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -8.142 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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -121.015271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.015271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.015271 (E_RNA) where: Base-Base interactions energy: -52.905 where: short stacking energy: -40.178 Base-Backbone interact. energy: -0.946 local terms energy: -67.163533 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -103.987879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.987879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.987879 (E_RNA) where: Base-Base interactions energy: -50.408 where: short stacking energy: -30.348 Base-Backbone interact. energy: -0.498 local terms energy: -53.081648 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -88.122265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.122265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.122265 (E_RNA) where: Base-Base interactions energy: -38.084 where: short stacking energy: -33.015 Base-Backbone interact. energy: -0.102 local terms energy: -49.936215 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -84.547512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.547512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.547512 (E_RNA) where: Base-Base interactions energy: -26.817 where: short stacking energy: -19.852 Base-Backbone interact. energy: -0.360 local terms energy: -57.371092 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: 0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -88.320522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.320522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.320522 (E_RNA) where: Base-Base interactions energy: -35.689 where: short stacking energy: -18.750 Base-Backbone interact. energy: -0.108 local terms energy: -52.523668 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: 1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -246.089862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.089862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.089862 (E_RNA) where: Base-Base interactions energy: -150.330 where: short stacking energy: -81.433 Base-Backbone interact. energy: -0.087 local terms energy: -95.672483 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -241.267715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.267715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.267715 (E_RNA) where: Base-Base interactions energy: -150.120 where: short stacking energy: -81.119 Base-Backbone interact. energy: -0.277 local terms energy: -90.871063 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -222.910436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.910436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.910436 (E_RNA) where: Base-Base interactions energy: -135.460 where: short stacking energy: -76.010 Base-Backbone interact. energy: -0.009 local terms energy: -87.441787 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -13.249 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: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -233.679776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.679776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.679776 (E_RNA) where: Base-Base interactions energy: -145.263 where: short stacking energy: -78.842 Base-Backbone interact. energy: -0.023 local terms energy: -88.394193 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -144.535213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.535213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.535213 (E_RNA) where: Base-Base interactions energy: -80.831 where: short stacking energy: -28.997 Base-Backbone interact. energy: 1.550 local terms energy: -65.254128 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -170.840234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.840234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.840234 (E_RNA) where: Base-Base interactions energy: -109.539 where: short stacking energy: -48.556 Base-Backbone interact. energy: -0.154 local terms energy: -61.146883 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -10.256 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -99.281177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.281177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.281177 (E_RNA) where: Base-Base interactions energy: -42.232 where: short stacking energy: -42.232 Base-Backbone interact. energy: -0.042 local terms energy: -57.007298 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -85.055959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.055959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.055959 (E_RNA) where: Base-Base interactions energy: -32.213 where: short stacking energy: -23.332 Base-Backbone interact. energy: 1.342 local terms energy: -54.185232 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -109.759249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.759249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.759249 (E_RNA) where: Base-Base interactions energy: -53.846 where: short stacking energy: -41.238 Base-Backbone interact. energy: -0.208 local terms energy: -55.705022 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -74.742487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.742487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.742487 (E_RNA) where: Base-Base interactions energy: -25.239 where: short stacking energy: -20.197 Base-Backbone interact. energy: -0.265 local terms energy: -49.239322 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: 4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -253.270446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.270446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.270446 (E_RNA) where: Base-Base interactions energy: -159.923 where: short stacking energy: -81.825 Base-Backbone interact. energy: -0.097 local terms energy: -93.250015 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -249.117707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.117707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.117707 (E_RNA) where: Base-Base interactions energy: -159.001 where: short stacking energy: -81.630 Base-Backbone interact. energy: 0.069 local terms energy: -90.185524 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -217.095940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.095940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.095940 (E_RNA) where: Base-Base interactions energy: -129.298 where: short stacking energy: -69.437 Base-Backbone interact. energy: 1.569 local terms energy: -89.366126 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -17.993 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: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -224.764814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.764814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.764814 (E_RNA) where: Base-Base interactions energy: -130.534 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.003 local terms energy: -94.227179 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -167.159577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.159577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.159577 (E_RNA) where: Base-Base interactions energy: -98.192 where: short stacking energy: -37.652 Base-Backbone interact. energy: -0.466 local terms energy: -68.502076 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -8.214 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -161.902430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.902430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.902430 (E_RNA) where: Base-Base interactions energy: -89.514 where: short stacking energy: -40.524 Base-Backbone interact. energy: -0.859 local terms energy: -71.529560 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -9.029 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: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -126.700829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.700829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.700829 (E_RNA) where: Base-Base interactions energy: -54.631 where: short stacking energy: -31.586 Base-Backbone interact. energy: -0.215 local terms energy: -71.854711 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -107.642452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.642452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.642452 (E_RNA) where: Base-Base interactions energy: -51.453 where: short stacking energy: -29.787 Base-Backbone interact. energy: -0.269 local terms energy: -55.921126 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -97.306496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.306496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.306496 (E_RNA) where: Base-Base interactions energy: -40.856 where: short stacking energy: -31.352 Base-Backbone interact. energy: -0.244 local terms energy: -56.205736 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -3.886 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: 99 Temperature: 1.350000 Total energy: -88.088824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.088824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.088824 (E_RNA) where: Base-Base interactions energy: -26.158 where: short stacking energy: -16.190 Base-Backbone interact. energy: -0.352 local terms energy: -61.578172 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: 1.230 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: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -248.645365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.645365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.645365 (E_RNA) where: Base-Base interactions energy: -162.817 where: short stacking energy: -82.673 Base-Backbone interact. energy: -0.444 local terms energy: -85.384390 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -242.732781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.732781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.732781 (E_RNA) where: Base-Base interactions energy: -151.252 where: short stacking energy: -65.492 Base-Backbone interact. energy: -0.208 local terms energy: -91.273403 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -11.621 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: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -227.193931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.193931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.193931 (E_RNA) where: Base-Base interactions energy: -140.045 where: short stacking energy: -78.911 Base-Backbone interact. energy: -0.015 local terms energy: -87.133744 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -22.519 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: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -211.494336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.494336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.494336 (E_RNA) where: Base-Base interactions energy: -126.746 where: short stacking energy: -73.959 Base-Backbone interact. energy: -0.135 local terms energy: -84.613102 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -140.267688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.267688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.267688 (E_RNA) where: Base-Base interactions energy: -65.804 where: short stacking energy: -37.391 Base-Backbone interact. energy: -0.364 local terms energy: -74.099167 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -112.638580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.638580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.638580 (E_RNA) where: Base-Base interactions energy: -55.682 where: short stacking energy: -38.289 Base-Backbone interact. energy: -0.369 local terms energy: -56.587497 where: bonds (distance) C4'-P energy: -10.139 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -6.189 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: 100 Temperature: 1.200000 Total energy: -100.626311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.626311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.626311 (E_RNA) where: Base-Base interactions energy: -44.645 where: short stacking energy: -44.235 Base-Backbone interact. energy: -0.217 local terms energy: -55.763566 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -145.491036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.491036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.491036 (E_RNA) where: Base-Base interactions energy: -86.415 where: short stacking energy: -37.971 Base-Backbone interact. energy: -0.773 local terms energy: -58.302412 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -10.467 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -6.267 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: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -85.206411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.206411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.206411 (E_RNA) where: Base-Base interactions energy: -29.365 where: short stacking energy: -24.106 Base-Backbone interact. energy: -0.188 local terms energy: -55.653702 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: 1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -76.695179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.695179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.695179 (E_RNA) where: Base-Base interactions energy: -22.760 where: short stacking energy: -22.969 Base-Backbone interact. energy: -0.190 local terms energy: -53.745114 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -248.229070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.229070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.229070 (E_RNA) where: Base-Base interactions energy: -153.251 where: short stacking energy: -74.315 Base-Backbone interact. energy: -0.552 local terms energy: -94.426218 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -23.615 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: 101 Temperature: 0.950000 Total energy: -240.231305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.231305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.231305 (E_RNA) where: Base-Base interactions energy: -146.337 where: short stacking energy: -77.728 Base-Backbone interact. energy: -0.103 local terms energy: -93.791137 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -24.048 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: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -228.507597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.507597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.507597 (E_RNA) where: Base-Base interactions energy: -137.301 where: short stacking energy: -77.300 Base-Backbone interact. energy: -0.125 local terms energy: -91.082312 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -230.152722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.152722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.152722 (E_RNA) where: Base-Base interactions energy: -141.557 where: short stacking energy: -79.467 Base-Backbone interact. energy: -0.113 local terms energy: -88.483026 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -114.960300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.960300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.960300 (E_RNA) where: Base-Base interactions energy: -45.066 where: short stacking energy: -35.856 Base-Backbone interact. energy: -0.057 local terms energy: -69.837667 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -10.535 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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -120.975075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.975075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.975075 (E_RNA) where: Base-Base interactions energy: -57.654 where: short stacking energy: -33.830 Base-Backbone interact. energy: -0.079 local terms energy: -63.242827 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -91.596919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.596919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.596919 (E_RNA) where: Base-Base interactions energy: -39.742 where: short stacking energy: -28.372 Base-Backbone interact. energy: -0.465 local terms energy: -51.389946 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -0.867 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: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -93.173864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.173864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.173864 (E_RNA) where: Base-Base interactions energy: -38.343 where: short stacking energy: -29.955 Base-Backbone interact. energy: -0.216 local terms energy: -54.615027 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -4.022 tors. eta vs tors. theta energy: -1.424 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: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -82.499485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.499485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.499485 (E_RNA) where: Base-Base interactions energy: -30.485 where: short stacking energy: -30.485 Base-Backbone interact. energy: -0.233 local terms energy: -51.780882 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -90.556377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.556377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.556377 (E_RNA) where: Base-Base interactions energy: -34.032 where: short stacking energy: -28.554 Base-Backbone interact. energy: -0.196 local terms energy: -56.328669 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -7.036 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -250.219526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.219526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.219526 (E_RNA) where: Base-Base interactions energy: -153.961 where: short stacking energy: -79.477 Base-Backbone interact. energy: -0.110 local terms energy: -96.149315 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -249.039532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.039532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.039532 (E_RNA) where: Base-Base interactions energy: -159.197 where: short stacking energy: -87.750 Base-Backbone interact. energy: -1.038 local terms energy: -88.804551 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -214.297572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.297572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.297572 (E_RNA) where: Base-Base interactions energy: -126.320 where: short stacking energy: -72.094 Base-Backbone interact. energy: -0.057 local terms energy: -87.920972 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -211.227967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.227967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.227967 (E_RNA) where: Base-Base interactions energy: -130.848 where: short stacking energy: -71.375 Base-Backbone interact. energy: -0.009 local terms energy: -80.371397 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -21.809 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -122.720391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.720391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.720391 (E_RNA) where: Base-Base interactions energy: -58.584 where: short stacking energy: -25.491 Base-Backbone interact. energy: -0.248 local terms energy: -63.888701 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -4.913 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: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -119.114795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.114795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.114795 (E_RNA) where: Base-Base interactions energy: -51.837 where: short stacking energy: -44.306 Base-Backbone interact. energy: -0.173 local terms energy: -67.104934 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -9.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -100.492032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.492032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.492032 (E_RNA) where: Base-Base interactions energy: -40.792 where: short stacking energy: -40.792 Base-Backbone interact. energy: -0.375 local terms energy: -59.324534 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -96.400745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.400745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.400745 (E_RNA) where: Base-Base interactions energy: -36.527 where: short stacking energy: -34.310 Base-Backbone interact. energy: 1.507 local terms energy: -61.381667 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -93.144135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.144135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.144135 (E_RNA) where: Base-Base interactions energy: -42.632 where: short stacking energy: -31.162 Base-Backbone interact. energy: 0.416 local terms energy: -50.928075 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -9.785 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -78.543731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.543731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.543731 (E_RNA) where: Base-Base interactions energy: -22.933 where: short stacking energy: -20.660 Base-Backbone interact. energy: -0.124 local terms energy: -55.486835 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -1.162 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: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -254.319730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.319730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.319730 (E_RNA) where: Base-Base interactions energy: -160.324 where: short stacking energy: -84.987 Base-Backbone interact. energy: -0.016 local terms energy: -93.979589 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -189.889270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.889270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.889270 (E_RNA) where: Base-Base interactions energy: -111.136 where: short stacking energy: -51.429 Base-Backbone interact. energy: -0.056 local terms energy: -78.697017 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -223.382551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.382551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.382551 (E_RNA) where: Base-Base interactions energy: -139.648 where: short stacking energy: -76.807 Base-Backbone interact. energy: -0.228 local terms energy: -83.505827 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -220.728948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.728948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.728948 (E_RNA) where: Base-Base interactions energy: -127.112 where: short stacking energy: -80.151 Base-Backbone interact. energy: -0.008 local terms energy: -93.608512 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -122.569014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.569014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.569014 (E_RNA) where: Base-Base interactions energy: -58.581 where: short stacking energy: -25.815 Base-Backbone interact. energy: -0.342 local terms energy: -63.646874 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -2.023 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: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -111.118282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.118282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.118282 (E_RNA) where: Base-Base interactions energy: -42.531 where: short stacking energy: -25.802 Base-Backbone interact. energy: -0.205 local terms energy: -68.382966 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -97.610081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.610081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.610081 (E_RNA) where: Base-Base interactions energy: -42.317 where: short stacking energy: -11.214 Base-Backbone interact. energy: -0.151 local terms energy: -55.142242 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -104.707028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.707028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.707028 (E_RNA) where: Base-Base interactions energy: -38.585 where: short stacking energy: -38.585 Base-Backbone interact. energy: 0.550 local terms energy: -66.672160 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -92.118239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.118239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.118239 (E_RNA) where: Base-Base interactions energy: -35.590 where: short stacking energy: -17.808 Base-Backbone interact. energy: -0.114 local terms energy: -56.413655 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -87.129045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.129045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.129045 (E_RNA) where: Base-Base interactions energy: -33.352 where: short stacking energy: -20.552 Base-Backbone interact. energy: -0.345 local terms energy: -53.431716 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: 4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -255.741361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.741361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.741361 (E_RNA) where: Base-Base interactions energy: -161.709 where: short stacking energy: -84.260 Base-Backbone interact. energy: -0.083 local terms energy: -93.949147 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -196.528853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.528853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.528853 (E_RNA) where: Base-Base interactions energy: -121.335 where: short stacking energy: -65.147 Base-Backbone interact. energy: -0.242 local terms energy: -74.951891 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -19.458 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -232.974596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.974596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.974596 (E_RNA) where: Base-Base interactions energy: -152.301 where: short stacking energy: -74.181 Base-Backbone interact. energy: -0.010 local terms energy: -80.664330 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -201.982687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.982687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.982687 (E_RNA) where: Base-Base interactions energy: -128.895 where: short stacking energy: -64.740 Base-Backbone interact. energy: -0.021 local terms energy: -73.066474 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -16.988 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: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -113.762140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.762140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.762140 (E_RNA) where: Base-Base interactions energy: -39.193 where: short stacking energy: -37.764 Base-Backbone interact. energy: 1.836 local terms energy: -76.405071 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -9.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -100.057391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.057391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.057391 (E_RNA) where: Base-Base interactions energy: -40.896 where: short stacking energy: -23.211 Base-Backbone interact. energy: -0.079 local terms energy: -59.082481 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -2.959 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: 104 Temperature: 1.200000 Total energy: -121.887260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.887260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.887260 (E_RNA) where: Base-Base interactions energy: -56.982 where: short stacking energy: -32.205 Base-Backbone interact. energy: -0.721 local terms energy: -64.183629 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -93.751853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.751853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.751853 (E_RNA) where: Base-Base interactions energy: -36.587 where: short stacking energy: -28.085 Base-Backbone interact. energy: 1.192 local terms energy: -58.356947 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -3.386 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: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -84.399870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.399870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.399870 (E_RNA) where: Base-Base interactions energy: -29.131 where: short stacking energy: -28.786 Base-Backbone interact. energy: -0.695 local terms energy: -54.574401 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -91.911405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.911405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.911405 (E_RNA) where: Base-Base interactions energy: -35.903 where: short stacking energy: -21.556 Base-Backbone interact. energy: -0.212 local terms energy: -55.795991 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -10.451 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -247.697995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.697995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.697995 (E_RNA) where: Base-Base interactions energy: -159.222 where: short stacking energy: -78.855 Base-Backbone interact. energy: -0.673 local terms energy: -87.802968 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -27.433 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: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -234.345345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.345345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.345345 (E_RNA) where: Base-Base interactions energy: -145.815 where: short stacking energy: -74.314 Base-Backbone interact. energy: -0.022 local terms energy: -88.508030 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -20.809 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: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -213.109439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.109439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.109439 (E_RNA) where: Base-Base interactions energy: -138.818 where: short stacking energy: -50.359 Base-Backbone interact. energy: 0.867 local terms energy: -75.157963 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -9.376 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: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -211.373819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.373819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.373819 (E_RNA) where: Base-Base interactions energy: -140.430 where: short stacking energy: -58.530 Base-Backbone interact. energy: 0.118 local terms energy: -71.061468 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -13.647 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: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -122.819518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.819518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.819518 (E_RNA) where: Base-Base interactions energy: -54.258 where: short stacking energy: -39.962 Base-Backbone interact. energy: -0.165 local terms energy: -68.396105 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -124.886709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.886709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.886709 (E_RNA) where: Base-Base interactions energy: -61.584 where: short stacking energy: -32.252 Base-Backbone interact. energy: 0.443 local terms energy: -63.746131 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -120.007362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.007362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.007362 (E_RNA) where: Base-Base interactions energy: -61.230 where: short stacking energy: -33.021 Base-Backbone interact. energy: -0.140 local terms energy: -58.637756 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -91.895496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.895496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.895496 (E_RNA) where: Base-Base interactions energy: -34.606 where: short stacking energy: -34.948 Base-Backbone interact. energy: -0.182 local terms energy: -57.107525 where: bonds (distance) C4'-P energy: -10.122 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -89.002479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.002479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.002479 (E_RNA) where: Base-Base interactions energy: -41.659 where: short stacking energy: -26.692 Base-Backbone interact. energy: -0.542 local terms energy: -46.800957 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -3.957 tors. eta vs tors. theta energy: 2.681 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: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -94.641987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.641987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.641987 (E_RNA) where: Base-Base interactions energy: -40.334 where: short stacking energy: -28.966 Base-Backbone interact. energy: 0.009 local terms energy: -54.317890 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -4.714 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: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -245.787496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.787496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.787496 (E_RNA) where: Base-Base interactions energy: -156.801 where: short stacking energy: -79.945 Base-Backbone interact. energy: -0.073 local terms energy: -88.913191 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -13.249 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: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -236.081493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.081493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.081493 (E_RNA) where: Base-Base interactions energy: -139.321 where: short stacking energy: -74.741 Base-Backbone interact. energy: -0.272 local terms energy: -96.489254 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -203.643290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.643290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.643290 (E_RNA) where: Base-Base interactions energy: -129.991 where: short stacking energy: -56.483 Base-Backbone interact. energy: -0.386 local terms energy: -73.266551 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -12.369 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: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -188.800005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.800005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.800005 (E_RNA) where: Base-Base interactions energy: -119.816 where: short stacking energy: -54.709 Base-Backbone interact. energy: -0.126 local terms energy: -68.857692 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -9.309 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: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -114.466966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.466966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.466966 (E_RNA) where: Base-Base interactions energy: -48.239 where: short stacking energy: -24.417 Base-Backbone interact. energy: -0.209 local terms energy: -66.019156 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: 4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -99.866804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.866804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.866804 (E_RNA) where: Base-Base interactions energy: -35.117 where: short stacking energy: -19.790 Base-Backbone interact. energy: -0.023 local terms energy: -64.726613 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -93.502223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.502223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.502223 (E_RNA) where: Base-Base interactions energy: -31.660 where: short stacking energy: -18.391 Base-Backbone interact. energy: 0.760 local terms energy: -62.602257 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -5.316 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: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -99.952745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.952745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.952745 (E_RNA) where: Base-Base interactions energy: -40.255 where: short stacking energy: -34.717 Base-Backbone interact. energy: -0.225 local terms energy: -59.473019 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -1.972 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: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -94.376915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.376915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.376915 (E_RNA) where: Base-Base interactions energy: -25.774 where: short stacking energy: -24.565 Base-Backbone interact. energy: -0.097 local terms energy: -68.506357 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -82.222797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.222797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.222797 (E_RNA) where: Base-Base interactions energy: -19.193 where: short stacking energy: -19.193 Base-Backbone interact. energy: -0.363 local terms energy: -62.666522 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -249.259201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.259201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.259201 (E_RNA) where: Base-Base interactions energy: -151.408 where: short stacking energy: -75.806 Base-Backbone interact. energy: -0.002 local terms energy: -97.849307 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -239.131319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.131319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.131319 (E_RNA) where: Base-Base interactions energy: -149.166 where: short stacking energy: -83.209 Base-Backbone interact. energy: -0.148 local terms energy: -89.817328 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -24.056 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: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -217.237520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.237520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.237520 (E_RNA) where: Base-Base interactions energy: -133.120 where: short stacking energy: -71.478 Base-Backbone interact. energy: 0.723 local terms energy: -84.840385 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -164.547252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.547252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.547252 (E_RNA) where: Base-Base interactions energy: -93.532 where: short stacking energy: -62.140 Base-Backbone interact. energy: -0.142 local terms energy: -70.873826 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -121.189085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.189085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.189085 (E_RNA) where: Base-Base interactions energy: -59.960 where: short stacking energy: -40.251 Base-Backbone interact. energy: -0.112 local terms energy: -61.116881 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -107.666652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.666652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.666652 (E_RNA) where: Base-Base interactions energy: -44.331 where: short stacking energy: -29.822 Base-Backbone interact. energy: 0.779 local terms energy: -64.115460 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -2.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -102.548853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.548853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.548853 (E_RNA) where: Base-Base interactions energy: -36.254 where: short stacking energy: -21.286 Base-Backbone interact. energy: -0.444 local terms energy: -65.850947 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -104.449639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.449639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.449639 (E_RNA) where: Base-Base interactions energy: -45.699 where: short stacking energy: -28.732 Base-Backbone interact. energy: 0.172 local terms energy: -58.922742 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -97.362013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.362013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.362013 (E_RNA) where: Base-Base interactions energy: -32.733 where: short stacking energy: -32.733 Base-Backbone interact. energy: -0.142 local terms energy: -64.487891 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -89.962387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.962387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.962387 (E_RNA) where: Base-Base interactions energy: -30.842 where: short stacking energy: -21.026 Base-Backbone interact. energy: -0.255 local terms energy: -58.865523 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -3.443 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: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -243.817613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.817613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.817613 (E_RNA) where: Base-Base interactions energy: -146.369 where: short stacking energy: -85.853 Base-Backbone interact. energy: -0.000 local terms energy: -97.448700 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -24.421 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: 108 Temperature: 0.950000 Total energy: -239.492326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.492326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.492326 (E_RNA) where: Base-Base interactions energy: -153.098 where: short stacking energy: -74.662 Base-Backbone interact. energy: -0.162 local terms energy: -86.232819 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -26.821 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: 108 Temperature: 1.000000 Total energy: -225.687274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.687274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.687274 (E_RNA) where: Base-Base interactions energy: -151.074 where: short stacking energy: -61.115 Base-Backbone interact. energy: -0.005 local terms energy: -74.608188 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -186.746558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.746558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.746558 (E_RNA) where: Base-Base interactions energy: -105.291 where: short stacking energy: -64.533 Base-Backbone interact. energy: -0.240 local terms energy: -81.214845 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -18.444 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: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -100.932976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.932976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.932976 (E_RNA) where: Base-Base interactions energy: -29.542 where: short stacking energy: -29.542 Base-Backbone interact. energy: -0.144 local terms energy: -71.247029 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -5.367 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: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -112.961761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.961761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.961761 (E_RNA) where: Base-Base interactions energy: -40.861 where: short stacking energy: -35.214 Base-Backbone interact. energy: -1.040 local terms energy: -71.060493 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -99.846852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.846852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.846852 (E_RNA) where: Base-Base interactions energy: -40.859 where: short stacking energy: -36.265 Base-Backbone interact. energy: -0.576 local terms energy: -58.411778 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -4.897 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: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -104.401160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.401160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.401160 (E_RNA) where: Base-Base interactions energy: -44.585 where: short stacking energy: -40.472 Base-Backbone interact. energy: 1.295 local terms energy: -61.111100 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -6.445 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -93.218839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.218839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.218839 (E_RNA) where: Base-Base interactions energy: -36.264 where: short stacking energy: -31.353 Base-Backbone interact. energy: -0.532 local terms energy: -56.422674 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -79.637064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.637064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.637064 (E_RNA) where: Base-Base interactions energy: -27.242 where: short stacking energy: -22.547 Base-Backbone interact. energy: 0.250 local terms energy: -52.644894 where: bonds (distance) C4'-P energy: -4.359 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -4.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -242.103352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.103352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.103352 (E_RNA) where: Base-Base interactions energy: -149.914 where: short stacking energy: -84.036 Base-Backbone interact. energy: -0.047 local terms energy: -92.141992 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -24.315 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -223.877337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.877337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.877337 (E_RNA) where: Base-Base interactions energy: -140.260 where: short stacking energy: -59.254 Base-Backbone interact. energy: -0.034 local terms energy: -83.584246 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -18.111 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: 109 Temperature: 1.000000 Total energy: -251.918699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.918699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.918699 (E_RNA) where: Base-Base interactions energy: -162.022 where: short stacking energy: -78.227 Base-Backbone interact. energy: -0.133 local terms energy: -89.763750 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -12.726 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: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -175.748190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.748190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.748190 (E_RNA) where: Base-Base interactions energy: -99.529 where: short stacking energy: -47.278 Base-Backbone interact. energy: -0.531 local terms energy: -75.688054 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -128.565380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.565380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.565380 (E_RNA) where: Base-Base interactions energy: -47.579 where: short stacking energy: -47.579 Base-Backbone interact. energy: -0.188 local terms energy: -80.798157 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -108.835965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.835965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.835965 (E_RNA) where: Base-Base interactions energy: -40.019 where: short stacking energy: -40.019 Base-Backbone interact. energy: -0.129 local terms energy: -68.688664 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -98.371202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.371202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.371202 (E_RNA) where: Base-Base interactions energy: -41.055 where: short stacking energy: -35.851 Base-Backbone interact. energy: 0.576 local terms energy: -57.892256 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -105.865260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.865260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.865260 (E_RNA) where: Base-Base interactions energy: -49.092 where: short stacking energy: -30.676 Base-Backbone interact. energy: -0.240 local terms energy: -56.532850 where: bonds (distance) C4'-P energy: -8.026 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -88.481590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.481590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.481590 (E_RNA) where: Base-Base interactions energy: -30.751 where: short stacking energy: -30.751 Base-Backbone interact. energy: -0.002 local terms energy: -57.728147 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -5.040 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: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -96.857016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.857016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.857016 (E_RNA) where: Base-Base interactions energy: -37.208 where: short stacking energy: -28.685 Base-Backbone interact. energy: -0.033 local terms energy: -59.616178 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -241.924304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.924304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.924304 (E_RNA) where: Base-Base interactions energy: -140.889 where: short stacking energy: -83.467 Base-Backbone interact. energy: -0.022 local terms energy: -101.012856 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -227.100987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.100987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.100987 (E_RNA) where: Base-Base interactions energy: -146.877 where: short stacking energy: -58.719 Base-Backbone interact. energy: -1.277 local terms energy: -78.947006 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -242.260441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.260441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.260441 (E_RNA) where: Base-Base interactions energy: -154.368 where: short stacking energy: -81.540 Base-Backbone interact. energy: -1.407 local terms energy: -86.485776 where: bonds (distance) C4'-P energy: -9.938 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -181.011453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.011453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.011453 (E_RNA) where: Base-Base interactions energy: -106.286 where: short stacking energy: -62.176 Base-Backbone interact. energy: -0.281 local terms energy: -74.443989 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -13.398 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: 110 Temperature: 1.100000 Total energy: -109.069598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.069598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.069598 (E_RNA) where: Base-Base interactions energy: -49.956 where: short stacking energy: -37.804 Base-Backbone interact. energy: -0.346 local terms energy: -58.767950 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -101.602962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.602962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.602962 (E_RNA) where: Base-Base interactions energy: -40.743 where: short stacking energy: -26.753 Base-Backbone interact. energy: -0.316 local terms energy: -60.544103 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -4.597 tors. eta vs tors. theta energy: -2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -102.457385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.457385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.457385 (E_RNA) where: Base-Base interactions energy: -46.172 where: short stacking energy: -22.852 Base-Backbone interact. energy: 0.986 local terms energy: -57.271219 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -105.084235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.084235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.084235 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -39.558 Base-Backbone interact. energy: -0.114 local terms energy: -59.417558 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -93.283617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.283617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.283617 (E_RNA) where: Base-Base interactions energy: -45.258 where: short stacking energy: -17.380 Base-Backbone interact. energy: -0.489 local terms energy: -47.536242 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: 3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -88.456636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.456636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.456636 (E_RNA) where: Base-Base interactions energy: -33.939 where: short stacking energy: -28.969 Base-Backbone interact. energy: -0.013 local terms energy: -54.504459 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: 0.020 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: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -241.500954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.500954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.500954 (E_RNA) where: Base-Base interactions energy: -147.587 where: short stacking energy: -87.682 Base-Backbone interact. energy: -0.007 local terms energy: -93.907427 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -24.603 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: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -249.205006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.205006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.205006 (E_RNA) where: Base-Base interactions energy: -161.760 where: short stacking energy: -73.001 Base-Backbone interact. energy: -0.002 local terms energy: -87.442563 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -27.749 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: 111 Temperature: 1.000000 Total energy: -231.721004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.721004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.721004 (E_RNA) where: Base-Base interactions energy: -152.685 where: short stacking energy: -71.333 Base-Backbone interact. energy: -0.035 local terms energy: -79.001811 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: -21.535 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: 111 Temperature: 1.050000 Total energy: -193.417803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.417803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.417803 (E_RNA) where: Base-Base interactions energy: -120.091 where: short stacking energy: -66.690 Base-Backbone interact. energy: -0.306 local terms energy: -73.021539 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -124.952786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.952786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.952786 (E_RNA) where: Base-Base interactions energy: -59.503 where: short stacking energy: -34.992 Base-Backbone interact. energy: -0.460 local terms energy: -64.989536 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -113.135662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.135662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.135662 (E_RNA) where: Base-Base interactions energy: -55.659 where: short stacking energy: -28.859 Base-Backbone interact. energy: -0.314 local terms energy: -57.162525 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -101.756218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.756218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.756218 (E_RNA) where: Base-Base interactions energy: -42.215 where: short stacking energy: -29.035 Base-Backbone interact. energy: -0.304 local terms energy: -59.237127 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -92.214447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.214447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.214447 (E_RNA) where: Base-Base interactions energy: -31.165 where: short stacking energy: -31.165 Base-Backbone interact. energy: -0.132 local terms energy: -60.916950 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -84.918718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.918718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.918718 (E_RNA) where: Base-Base interactions energy: -31.100 where: short stacking energy: -30.904 Base-Backbone interact. energy: 0.398 local terms energy: -54.216811 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -5.986 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -84.484943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.484943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.484943 (E_RNA) where: Base-Base interactions energy: -26.582 where: short stacking energy: -25.964 Base-Backbone interact. energy: -0.677 local terms energy: -57.225891 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -10.889 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -254.371936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.371936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.371936 (E_RNA) where: Base-Base interactions energy: -163.298 where: short stacking energy: -80.028 Base-Backbone interact. energy: -0.007 local terms energy: -91.066753 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -231.382258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.382258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.382258 (E_RNA) where: Base-Base interactions energy: -143.146 where: short stacking energy: -86.124 Base-Backbone interact. energy: 1.525 local terms energy: -89.761346 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -174.254501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.254501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.254501 (E_RNA) where: Base-Base interactions energy: -98.191 where: short stacking energy: -51.395 Base-Backbone interact. energy: -0.312 local terms energy: -75.750908 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -12.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -226.043687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.043687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.043687 (E_RNA) where: Base-Base interactions energy: -142.481 where: short stacking energy: -67.953 Base-Backbone interact. energy: -0.583 local terms energy: -82.980471 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -174.714943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.714943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.714943 (E_RNA) where: Base-Base interactions energy: -111.056 where: short stacking energy: -43.230 Base-Backbone interact. energy: -0.770 local terms energy: -62.889093 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -10.515 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -126.157626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.157626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.157626 (E_RNA) where: Base-Base interactions energy: -62.644 where: short stacking energy: -37.835 Base-Backbone interact. energy: -0.919 local terms energy: -62.594375 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -99.992394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.992394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.992394 (E_RNA) where: Base-Base interactions energy: -38.274 where: short stacking energy: -38.274 Base-Backbone interact. energy: -0.040 local terms energy: -61.678036 where: bonds (distance) C4'-P energy: -10.560 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -7.887 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: 112 Temperature: 1.250000 Total energy: -88.735885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.735885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.735885 (E_RNA) where: Base-Base interactions energy: -34.759 where: short stacking energy: -27.272 Base-Backbone interact. energy: -0.890 local terms energy: -53.087000 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -94.174821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.174821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.174821 (E_RNA) where: Base-Base interactions energy: -38.395 where: short stacking energy: -33.641 Base-Backbone interact. energy: -0.474 local terms energy: -55.305923 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -104.024080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.024080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.024080 (E_RNA) where: Base-Base interactions energy: -40.615 where: short stacking energy: -38.835 Base-Backbone interact. energy: -0.066 local terms energy: -63.342711 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -7.828 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: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -254.995323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.995323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.995323 (E_RNA) where: Base-Base interactions energy: -161.960 where: short stacking energy: -78.713 Base-Backbone interact. energy: -0.003 local terms energy: -93.032208 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -242.473169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.473169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.473169 (E_RNA) where: Base-Base interactions energy: -148.468 where: short stacking energy: -86.314 Base-Backbone interact. energy: -0.004 local terms energy: -94.001186 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -205.442455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.442455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.442455 (E_RNA) where: Base-Base interactions energy: -125.591 where: short stacking energy: -66.697 Base-Backbone interact. energy: -0.163 local terms energy: -79.688438 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -19.944 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: 113 Temperature: 1.050000 Total energy: -217.855763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.855763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.855763 (E_RNA) where: Base-Base interactions energy: -137.611 where: short stacking energy: -61.861 Base-Backbone interact. energy: -0.138 local terms energy: -80.107532 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -167.294128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.294128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.294128 (E_RNA) where: Base-Base interactions energy: -98.782 where: short stacking energy: -51.681 Base-Backbone interact. energy: -0.425 local terms energy: -68.087567 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -112.566913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.566913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.566913 (E_RNA) where: Base-Base interactions energy: -55.554 where: short stacking energy: -25.120 Base-Backbone interact. energy: 0.089 local terms energy: -57.101533 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -104.437618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.437618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.437618 (E_RNA) where: Base-Base interactions energy: -41.018 where: short stacking energy: -30.942 Base-Backbone interact. energy: -0.592 local terms energy: -62.827086 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -6.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -91.667619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.667619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.667619 (E_RNA) where: Base-Base interactions energy: -35.350 where: short stacking energy: -25.071 Base-Backbone interact. energy: -0.272 local terms energy: -56.045087 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -103.973850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.973850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.973850 (E_RNA) where: Base-Base interactions energy: -38.381 where: short stacking energy: -28.721 Base-Backbone interact. energy: -1.321 local terms energy: -64.272195 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: 0.702 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: 113 Temperature: 1.350000 Total energy: -89.386441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.386441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.386441 (E_RNA) where: Base-Base interactions energy: -26.086 where: short stacking energy: -21.623 Base-Backbone interact. energy: -0.180 local terms energy: -63.120922 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -253.703628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.703628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.703628 (E_RNA) where: Base-Base interactions energy: -159.015 where: short stacking energy: -78.418 Base-Backbone interact. energy: -0.017 local terms energy: -94.671307 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -26.193 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: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -235.968206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.968206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.968206 (E_RNA) where: Base-Base interactions energy: -143.029 where: short stacking energy: -85.830 Base-Backbone interact. energy: -0.002 local terms energy: -92.937759 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -236.264255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.264255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.264255 (E_RNA) where: Base-Base interactions energy: -140.669 where: short stacking energy: -79.183 Base-Backbone interact. energy: -0.043 local terms energy: -95.551538 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -28.758 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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -217.387986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.387986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.387986 (E_RNA) where: Base-Base interactions energy: -134.218 where: short stacking energy: -73.030 Base-Backbone interact. energy: 0.100 local terms energy: -83.269138 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -135.425968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.425968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.425968 (E_RNA) where: Base-Base interactions energy: -77.708 where: short stacking energy: -37.222 Base-Backbone interact. energy: 0.094 local terms energy: -57.812315 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -102.402341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.402341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.402341 (E_RNA) where: Base-Base interactions energy: -42.115 where: short stacking energy: -25.946 Base-Backbone interact. energy: -0.101 local terms energy: -60.187111 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -103.268479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.268479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.268479 (E_RNA) where: Base-Base interactions energy: -38.395 where: short stacking energy: -38.395 Base-Backbone interact. energy: -0.044 local terms energy: -64.829048 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -11.223 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: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -83.217066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.217066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.217066 (E_RNA) where: Base-Base interactions energy: -31.888 where: short stacking energy: -29.860 Base-Backbone interact. energy: -0.865 local terms energy: -50.463538 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -4.656 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -99.474965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.474965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.474965 (E_RNA) where: Base-Base interactions energy: -36.040 where: short stacking energy: -36.040 Base-Backbone interact. energy: -0.248 local terms energy: -63.186426 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -11.795 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: 114 Temperature: 1.350000 Total energy: -78.938186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.938186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.938186 (E_RNA) where: Base-Base interactions energy: -22.383 where: short stacking energy: -21.771 Base-Backbone interact. energy: -0.339 local terms energy: -56.216190 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -248.251328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.251328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.251328 (E_RNA) where: Base-Base interactions energy: -155.931 where: short stacking energy: -75.387 Base-Backbone interact. energy: -0.462 local terms energy: -91.858057 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -246.851890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.851890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.851890 (E_RNA) where: Base-Base interactions energy: -155.781 where: short stacking energy: -85.397 Base-Backbone interact. energy: -0.253 local terms energy: -90.817468 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -231.609122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.609122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.609122 (E_RNA) where: Base-Base interactions energy: -142.862 where: short stacking energy: -82.760 Base-Backbone interact. energy: -0.002 local terms energy: -88.744977 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -22.107 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: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -223.128036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.128036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.128036 (E_RNA) where: Base-Base interactions energy: -140.021 where: short stacking energy: -75.125 Base-Backbone interact. energy: 0.567 local terms energy: -83.674837 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -24.822 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: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -118.180067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.180067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.180067 (E_RNA) where: Base-Base interactions energy: -48.859 where: short stacking energy: -43.565 Base-Backbone interact. energy: -0.174 local terms energy: -69.146846 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -8.445 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: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -108.791480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.791480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.791480 (E_RNA) where: Base-Base interactions energy: -45.258 where: short stacking energy: -39.458 Base-Backbone interact. energy: -0.130 local terms energy: -63.403045 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -113.404686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.404686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.404686 (E_RNA) where: Base-Base interactions energy: -42.673 where: short stacking energy: -37.698 Base-Backbone interact. energy: -1.583 local terms energy: -69.149150 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -87.281778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.281778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.281778 (E_RNA) where: Base-Base interactions energy: -31.633 where: short stacking energy: -31.633 Base-Backbone interact. energy: -0.192 local terms energy: -55.457111 where: bonds (distance) C4'-P energy: -9.560 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -93.145457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.145457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.145457 (E_RNA) where: Base-Base interactions energy: -44.585 where: short stacking energy: -38.441 Base-Backbone interact. energy: 0.640 local terms energy: -49.199714 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -5.756 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -5.492 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: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -88.752189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.752189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.752189 (E_RNA) where: Base-Base interactions energy: -28.369 where: short stacking energy: -23.671 Base-Backbone interact. energy: -0.174 local terms energy: -60.209522 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -259.441431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.441431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.441431 (E_RNA) where: Base-Base interactions energy: -165.509 where: short stacking energy: -77.387 Base-Backbone interact. energy: -1.866 local terms energy: -92.067230 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -236.049453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.049453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.049453 (E_RNA) where: Base-Base interactions energy: -137.431 where: short stacking energy: -83.070 Base-Backbone interact. energy: 0.723 local terms energy: -99.341615 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -234.422139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.422139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.422139 (E_RNA) where: Base-Base interactions energy: -149.432 where: short stacking energy: -76.216 Base-Backbone interact. energy: 0.974 local terms energy: -85.964504 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -213.204526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.204526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.204526 (E_RNA) where: Base-Base interactions energy: -124.219 where: short stacking energy: -74.277 Base-Backbone interact. energy: -0.630 local terms energy: -88.355377 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -22.025 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: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -112.614309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.614309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.614309 (E_RNA) where: Base-Base interactions energy: -51.182 where: short stacking energy: -36.238 Base-Backbone interact. energy: -0.129 local terms energy: -61.303450 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -122.131385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.131385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.131385 (E_RNA) where: Base-Base interactions energy: -51.781 where: short stacking energy: -38.349 Base-Backbone interact. energy: -0.874 local terms energy: -69.476312 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -91.807245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.807245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.807245 (E_RNA) where: Base-Base interactions energy: -38.982 where: short stacking energy: -29.227 Base-Backbone interact. energy: -0.044 local terms energy: -52.780767 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -104.365853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.365853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.365853 (E_RNA) where: Base-Base interactions energy: -46.195 where: short stacking energy: -45.752 Base-Backbone interact. energy: -0.106 local terms energy: -58.064491 where: bonds (distance) C4'-P energy: -9.295 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -10.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -86.090966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.090966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.090966 (E_RNA) where: Base-Base interactions energy: -25.262 where: short stacking energy: -20.647 Base-Backbone interact. energy: -0.529 local terms energy: -60.299121 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -82.366548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.366548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.366548 (E_RNA) where: Base-Base interactions energy: -35.199 where: short stacking energy: -26.284 Base-Backbone interact. energy: -0.455 local terms energy: -46.712579 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: 3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -250.856345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.856345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.856345 (E_RNA) where: Base-Base interactions energy: -152.127 where: short stacking energy: -72.002 Base-Backbone interact. energy: -2.286 local terms energy: -96.442710 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -11.501 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: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -228.965758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.965758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.965758 (E_RNA) where: Base-Base interactions energy: -143.083 where: short stacking energy: -72.813 Base-Backbone interact. energy: -0.050 local terms energy: -85.832402 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -223.088717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.088717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.088717 (E_RNA) where: Base-Base interactions energy: -137.892 where: short stacking energy: -75.844 Base-Backbone interact. energy: -0.138 local terms energy: -85.059105 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -22.276 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -210.997021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.997021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.997021 (E_RNA) where: Base-Base interactions energy: -126.910 where: short stacking energy: -68.895 Base-Backbone interact. energy: -0.003 local terms energy: -84.083369 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -117.594284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.594284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.594284 (E_RNA) where: Base-Base interactions energy: -55.326 where: short stacking energy: -37.244 Base-Backbone interact. energy: 0.380 local terms energy: -62.648069 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -5.369 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: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -110.774056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.774056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.774056 (E_RNA) where: Base-Base interactions energy: -50.012 where: short stacking energy: -31.555 Base-Backbone interact. energy: 0.578 local terms energy: -61.339817 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -102.073906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.073906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.073906 (E_RNA) where: Base-Base interactions energy: -46.728 where: short stacking energy: -36.957 Base-Backbone interact. energy: 0.230 local terms energy: -55.575578 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -3.480 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: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -91.428682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.428682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.428682 (E_RNA) where: Base-Base interactions energy: -37.163 where: short stacking energy: -34.831 Base-Backbone interact. energy: -0.276 local terms energy: -53.989415 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -85.235466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.235466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.235466 (E_RNA) where: Base-Base interactions energy: -27.134 where: short stacking energy: -24.985 Base-Backbone interact. energy: 0.337 local terms energy: -58.438106 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: 0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -81.993927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.993927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.993927 (E_RNA) where: Base-Base interactions energy: -27.558 where: short stacking energy: -23.605 Base-Backbone interact. energy: -0.248 local terms energy: -54.187669 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: 2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -246.520716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.520716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.520716 (E_RNA) where: Base-Base interactions energy: -153.984 where: short stacking energy: -78.920 Base-Backbone interact. energy: -0.007 local terms energy: -92.529848 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -233.810859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.810859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.810859 (E_RNA) where: Base-Base interactions energy: -143.856 where: short stacking energy: -75.725 Base-Backbone interact. energy: 0.065 local terms energy: -90.020396 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -23.002 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: 118 Temperature: 1.000000 Total energy: -208.882820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.882820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.882820 (E_RNA) where: Base-Base interactions energy: -131.319 where: short stacking energy: -68.653 Base-Backbone interact. energy: -0.039 local terms energy: -77.524938 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -21.599 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: 118 Temperature: 1.050000 Total energy: -222.527810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.527810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.527810 (E_RNA) where: Base-Base interactions energy: -140.788 where: short stacking energy: -80.790 Base-Backbone interact. energy: -0.007 local terms energy: -81.732232 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -24.869 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: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -101.902966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.902966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.902966 (E_RNA) where: Base-Base interactions energy: -39.495 where: short stacking energy: -34.544 Base-Backbone interact. energy: -0.108 local terms energy: -62.299866 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -108.577444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.577444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.577444 (E_RNA) where: Base-Base interactions energy: -41.145 where: short stacking energy: -39.894 Base-Backbone interact. energy: -0.236 local terms energy: -67.195880 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -6.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -117.254242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.254242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.254242 (E_RNA) where: Base-Base interactions energy: -56.809 where: short stacking energy: -37.187 Base-Backbone interact. energy: 0.084 local terms energy: -60.529153 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -94.622039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.622039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.622039 (E_RNA) where: Base-Base interactions energy: -36.706 where: short stacking energy: -32.789 Base-Backbone interact. energy: -0.409 local terms energy: -57.507684 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -10.055 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -78.158861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.158861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.158861 (E_RNA) where: Base-Base interactions energy: -22.935 where: short stacking energy: -17.007 Base-Backbone interact. energy: 0.125 local terms energy: -55.348404 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: 1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -86.256630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.256630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.256630 (E_RNA) where: Base-Base interactions energy: -27.180 where: short stacking energy: -27.110 Base-Backbone interact. energy: -0.180 local terms energy: -58.896613 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -248.136791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.136791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.136791 (E_RNA) where: Base-Base interactions energy: -160.608 where: short stacking energy: -72.014 Base-Backbone interact. energy: -0.245 local terms energy: -87.284235 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -241.857320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.857320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.857320 (E_RNA) where: Base-Base interactions energy: -151.520 where: short stacking energy: -66.713 Base-Backbone interact. energy: -0.718 local terms energy: -89.620043 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -22.000 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: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -216.992208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.992208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.992208 (E_RNA) where: Base-Base interactions energy: -133.996 where: short stacking energy: -67.721 Base-Backbone interact. energy: -0.126 local terms energy: -82.870501 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -178.812102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.812102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.812102 (E_RNA) where: Base-Base interactions energy: -105.804 where: short stacking energy: -60.617 Base-Backbone interact. energy: -0.461 local terms energy: -72.546768 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -14.507 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -102.053027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.053027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.053027 (E_RNA) where: Base-Base interactions energy: -37.808 where: short stacking energy: -30.683 Base-Backbone interact. energy: -0.208 local terms energy: -64.036915 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -12.344 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: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -113.698450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.698450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.698450 (E_RNA) where: Base-Base interactions energy: -41.500 where: short stacking energy: -40.655 Base-Backbone interact. energy: 0.646 local terms energy: -72.844014 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -10.045 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -11.745 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: 119 Temperature: 1.200000 Total energy: -96.896279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.896279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.896279 (E_RNA) where: Base-Base interactions energy: -35.223 where: short stacking energy: -31.559 Base-Backbone interact. energy: 2.644 local terms energy: -64.317397 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -96.116437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.116437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.116437 (E_RNA) where: Base-Base interactions energy: -41.032 where: short stacking energy: -28.133 Base-Backbone interact. energy: -0.297 local terms energy: -54.787859 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -84.531945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.531945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.531945 (E_RNA) where: Base-Base interactions energy: -24.588 where: short stacking energy: -24.588 Base-Backbone interact. energy: -0.591 local terms energy: -59.353214 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -2.452 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: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -77.065705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.065705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.065705 (E_RNA) where: Base-Base interactions energy: -30.740 where: short stacking energy: -18.704 Base-Backbone interact. energy: -0.778 local terms energy: -45.546946 where: bonds (distance) C4'-P energy: -8.946 bonds (distance) P-C4' energy: -9.949 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: 2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -248.137480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.137480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.137480 (E_RNA) where: Base-Base interactions energy: -149.588 where: short stacking energy: -84.266 Base-Backbone interact. energy: -0.015 local terms energy: -98.534718 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -223.428584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.428584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.428584 (E_RNA) where: Base-Base interactions energy: -142.472 where: short stacking energy: -72.031 Base-Backbone interact. energy: -0.143 local terms energy: -80.813271 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -22.655 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: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -219.992599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.992599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.992599 (E_RNA) where: Base-Base interactions energy: -135.533 where: short stacking energy: -66.222 Base-Backbone interact. energy: -0.266 local terms energy: -84.193959 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -169.876630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.876630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.876630 (E_RNA) where: Base-Base interactions energy: -86.603 where: short stacking energy: -48.064 Base-Backbone interact. energy: -0.002 local terms energy: -83.272125 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -13.479 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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -122.973191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.973191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.973191 (E_RNA) where: Base-Base interactions energy: -63.775 where: short stacking energy: -36.656 Base-Backbone interact. energy: -0.117 local terms energy: -59.080903 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -117.162014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.162014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.162014 (E_RNA) where: Base-Base interactions energy: -53.941 where: short stacking energy: -45.256 Base-Backbone interact. energy: -0.115 local terms energy: -63.106054 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -6.113 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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -96.192311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.192311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.192311 (E_RNA) where: Base-Base interactions energy: -31.248 where: short stacking energy: -26.646 Base-Backbone interact. energy: -0.273 local terms energy: -64.671159 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -5.820 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: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -81.195121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.195121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.195121 (E_RNA) where: Base-Base interactions energy: -32.026 where: short stacking energy: -27.520 Base-Backbone interact. energy: -0.212 local terms energy: -48.957217 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -1.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -85.398325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.398325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.398325 (E_RNA) where: Base-Base interactions energy: -24.359 where: short stacking energy: -20.805 Base-Backbone interact. energy: 0.133 local terms energy: -61.172853 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -14.251 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: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -91.914955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.914955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.914955 (E_RNA) where: Base-Base interactions energy: -34.574 where: short stacking energy: -33.482 Base-Backbone interact. energy: -0.132 local terms energy: -57.208854 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -247.527140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.527140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.527140 (E_RNA) where: Base-Base interactions energy: -155.054 where: short stacking energy: -79.129 Base-Backbone interact. energy: -0.069 local terms energy: -92.403914 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -28.940 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -219.488324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.488324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.488324 (E_RNA) where: Base-Base interactions energy: -132.013 where: short stacking energy: -66.331 Base-Backbone interact. energy: -0.159 local terms energy: -87.316386 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -222.356175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.356175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.356175 (E_RNA) where: Base-Base interactions energy: -138.175 where: short stacking energy: -71.862 Base-Backbone interact. energy: -0.001 local terms energy: -84.180213 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -23.089 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: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -164.930107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.930107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.930107 (E_RNA) where: Base-Base interactions energy: -93.284 where: short stacking energy: -54.651 Base-Backbone interact. energy: 0.828 local terms energy: -72.473729 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -136.917978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.917978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.917978 (E_RNA) where: Base-Base interactions energy: -76.412 where: short stacking energy: -40.076 Base-Backbone interact. energy: -0.820 local terms energy: -59.686823 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -8.005 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -116.515540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.515540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.515540 (E_RNA) where: Base-Base interactions energy: -49.745 where: short stacking energy: -39.770 Base-Backbone interact. energy: -0.206 local terms energy: -66.564756 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -14.315 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: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -115.112708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.112708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.112708 (E_RNA) where: Base-Base interactions energy: -60.546 where: short stacking energy: -38.939 Base-Backbone interact. energy: -0.377 local terms energy: -54.189211 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -97.087424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.087424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.087424 (E_RNA) where: Base-Base interactions energy: -25.618 where: short stacking energy: -25.618 Base-Backbone interact. energy: -0.123 local terms energy: -71.345970 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -88.576407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.576407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.576407 (E_RNA) where: Base-Base interactions energy: -30.826 where: short stacking energy: -31.426 Base-Backbone interact. energy: -0.218 local terms energy: -57.531910 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -3.746 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: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -80.438244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.438244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.438244 (E_RNA) where: Base-Base interactions energy: -21.163 where: short stacking energy: -21.163 Base-Backbone interact. energy: -0.097 local terms energy: -59.179139 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -7.915 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: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -246.423722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.423722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.423722 (E_RNA) where: Base-Base interactions energy: -152.072 where: short stacking energy: -70.780 Base-Backbone interact. energy: -0.686 local terms energy: -93.666049 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -216.646377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.646377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.646377 (E_RNA) where: Base-Base interactions energy: -132.912 where: short stacking energy: -70.012 Base-Backbone interact. energy: -0.223 local terms energy: -83.511178 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -13.116 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: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -229.024698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.024698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.024698 (E_RNA) where: Base-Base interactions energy: -140.670 where: short stacking energy: -71.622 Base-Backbone interact. energy: -0.290 local terms energy: -88.065311 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -13.971 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: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -182.598908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.598908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.598908 (E_RNA) where: Base-Base interactions energy: -107.603 where: short stacking energy: -48.510 Base-Backbone interact. energy: 0.094 local terms energy: -75.089397 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -113.515309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.515309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.515309 (E_RNA) where: Base-Base interactions energy: -44.407 where: short stacking energy: -34.747 Base-Backbone interact. energy: -0.536 local terms energy: -68.572649 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -7.726 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: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -107.715957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.715957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.715957 (E_RNA) where: Base-Base interactions energy: -44.548 where: short stacking energy: -34.635 Base-Backbone interact. energy: -0.136 local terms energy: -63.031507 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -104.552634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.552634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.552634 (E_RNA) where: Base-Base interactions energy: -44.459 where: short stacking energy: -25.908 Base-Backbone interact. energy: -0.095 local terms energy: -59.997979 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -112.324931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.324931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.324931 (E_RNA) where: Base-Base interactions energy: -54.770 where: short stacking energy: -24.643 Base-Backbone interact. energy: -0.318 local terms energy: -57.236996 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: 1.537 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -101.300766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.300766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.300766 (E_RNA) where: Base-Base interactions energy: -39.444 where: short stacking energy: -25.886 Base-Backbone interact. energy: 0.078 local terms energy: -61.934427 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -90.139079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.139079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.139079 (E_RNA) where: Base-Base interactions energy: -31.653 where: short stacking energy: -27.318 Base-Backbone interact. energy: -0.606 local terms energy: -57.880434 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -8.185 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: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -257.188595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.188595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.188595 (E_RNA) where: Base-Base interactions energy: -162.826 where: short stacking energy: -77.589 Base-Backbone interact. energy: -0.188 local terms energy: -94.174596 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -23.534 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: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -235.097239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.097239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.097239 (E_RNA) where: Base-Base interactions energy: -156.221 where: short stacking energy: -62.858 Base-Backbone interact. energy: -0.235 local terms energy: -78.641418 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -210.617555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.617555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.617555 (E_RNA) where: Base-Base interactions energy: -125.167 where: short stacking energy: -69.337 Base-Backbone interact. energy: -0.772 local terms energy: -84.678169 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -186.078014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.078014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.078014 (E_RNA) where: Base-Base interactions energy: -105.293 where: short stacking energy: -52.787 Base-Backbone interact. energy: -0.296 local terms energy: -80.488970 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -17.276 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: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -119.715293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.715293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.715293 (E_RNA) where: Base-Base interactions energy: -54.303 where: short stacking energy: -41.464 Base-Backbone interact. energy: -1.560 local terms energy: -63.851822 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -9.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -100.112672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.112672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.112672 (E_RNA) where: Base-Base interactions energy: -33.327 where: short stacking energy: -33.314 Base-Backbone interact. energy: -0.433 local terms energy: -66.353112 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -3.865 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: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -102.880919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.880919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.880919 (E_RNA) where: Base-Base interactions energy: -38.710 where: short stacking energy: -35.955 Base-Backbone interact. energy: -0.156 local terms energy: -64.015180 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -89.157590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.157590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.157590 (E_RNA) where: Base-Base interactions energy: -34.355 where: short stacking energy: -29.616 Base-Backbone interact. energy: -0.030 local terms energy: -54.773327 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: 1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -94.207993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.207993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.207993 (E_RNA) where: Base-Base interactions energy: -31.353 where: short stacking energy: -31.135 Base-Backbone interact. energy: -0.258 local terms energy: -62.596689 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -86.325918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.325918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.325918 (E_RNA) where: Base-Base interactions energy: -36.228 where: short stacking energy: -19.749 Base-Backbone interact. energy: 1.953 local terms energy: -52.050826 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: 2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -231.429137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.429137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.429137 (E_RNA) where: Base-Base interactions energy: -145.016 where: short stacking energy: -59.922 Base-Backbone interact. energy: -0.252 local terms energy: -86.160942 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -246.162286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.162286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.162286 (E_RNA) where: Base-Base interactions energy: -158.417 where: short stacking energy: -67.642 Base-Backbone interact. energy: -0.002 local terms energy: -87.743108 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -194.529756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.529756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.529756 (E_RNA) where: Base-Base interactions energy: -118.936 where: short stacking energy: -61.258 Base-Backbone interact. energy: 0.529 local terms energy: -76.123025 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -215.391097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.391097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.391097 (E_RNA) where: Base-Base interactions energy: -137.152 where: short stacking energy: -59.736 Base-Backbone interact. energy: -0.128 local terms energy: -78.110793 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -130.292553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.292553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.292553 (E_RNA) where: Base-Base interactions energy: -62.648 where: short stacking energy: -40.437 Base-Backbone interact. energy: 0.056 local terms energy: -67.700974 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -10.582 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: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -111.990113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.990113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.990113 (E_RNA) where: Base-Base interactions energy: -46.694 where: short stacking energy: -42.400 Base-Backbone interact. energy: 0.212 local terms energy: -65.508693 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -9.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -95.239804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.239804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.239804 (E_RNA) where: Base-Base interactions energy: -31.865 where: short stacking energy: -31.865 Base-Backbone interact. energy: -0.388 local terms energy: -62.986850 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -5.959 tors. eta vs tors. theta energy: -8.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -89.148425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.148425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.148425 (E_RNA) where: Base-Base interactions energy: -34.127 where: short stacking energy: -32.673 Base-Backbone interact. energy: 0.343 local terms energy: -55.363911 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -88.549570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.549570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.549570 (E_RNA) where: Base-Base interactions energy: -24.374 where: short stacking energy: -20.683 Base-Backbone interact. energy: -0.275 local terms energy: -63.900064 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -86.614316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.614316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.614316 (E_RNA) where: Base-Base interactions energy: -30.410 where: short stacking energy: -30.410 Base-Backbone interact. energy: -0.153 local terms energy: -56.051568 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -241.747553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.747553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.747553 (E_RNA) where: Base-Base interactions energy: -158.167 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.541 local terms energy: -83.040018 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -24.335 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: 125 Temperature: 0.950000 Total energy: -240.840766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.840766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.840766 (E_RNA) where: Base-Base interactions energy: -153.349 where: short stacking energy: -62.474 Base-Backbone interact. energy: -0.039 local terms energy: -87.453009 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -203.958725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.958725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.958725 (E_RNA) where: Base-Base interactions energy: -128.533 where: short stacking energy: -71.541 Base-Backbone interact. energy: -0.017 local terms energy: -75.408173 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -237.102333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.102333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.102333 (E_RNA) where: Base-Base interactions energy: -154.348 where: short stacking energy: -79.537 Base-Backbone interact. energy: -0.631 local terms energy: -82.122588 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -25.187 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -117.039684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.039684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.039684 (E_RNA) where: Base-Base interactions energy: -46.858 where: short stacking energy: -39.998 Base-Backbone interact. energy: -0.086 local terms energy: -70.095421 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -10.155 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: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -96.875578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.875578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875578 (E_RNA) where: Base-Base interactions energy: -33.045 where: short stacking energy: -32.558 Base-Backbone interact. energy: -0.067 local terms energy: -63.762888 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -1.367 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: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -105.077825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.077825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.077825 (E_RNA) where: Base-Base interactions energy: -34.355 where: short stacking energy: -34.355 Base-Backbone interact. energy: -0.017 local terms energy: -70.705256 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -13.227 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: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -98.813423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.813423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.813423 (E_RNA) where: Base-Base interactions energy: -35.457 where: short stacking energy: -34.938 Base-Backbone interact. energy: -0.337 local terms energy: -63.019634 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -83.522793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.522793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.522793 (E_RNA) where: Base-Base interactions energy: -35.897 where: short stacking energy: -28.888 Base-Backbone interact. energy: 1.031 local terms energy: -48.656328 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: 2.014 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: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -89.169572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.169572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.169572 (E_RNA) where: Base-Base interactions energy: -33.729 where: short stacking energy: -19.605 Base-Backbone interact. energy: -1.113 local terms energy: -54.327363 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -7.521 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -245.853477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.853477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.853477 (E_RNA) where: Base-Base interactions energy: -155.504 where: short stacking energy: -72.036 Base-Backbone interact. energy: -0.012 local terms energy: -90.337426 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -238.021504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.021504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.021504 (E_RNA) where: Base-Base interactions energy: -149.417 where: short stacking energy: -67.530 Base-Backbone interact. energy: -0.091 local terms energy: -88.512946 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -20.673 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: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -235.546503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.546503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.546503 (E_RNA) where: Base-Base interactions energy: -151.591 where: short stacking energy: -71.430 Base-Backbone interact. energy: -0.308 local terms energy: -83.647728 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -227.564016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.564016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.564016 (E_RNA) where: Base-Base interactions energy: -140.402 where: short stacking energy: -81.515 Base-Backbone interact. energy: 0.926 local terms energy: -88.088969 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -131.171807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.171807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.171807 (E_RNA) where: Base-Base interactions energy: -67.767 where: short stacking energy: -45.530 Base-Backbone interact. energy: -1.216 local terms energy: -62.188625 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -127.097978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.097978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.097978 (E_RNA) where: Base-Base interactions energy: -53.883 where: short stacking energy: -44.761 Base-Backbone interact. energy: -0.022 local terms energy: -73.192887 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -102.227065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.227065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.227065 (E_RNA) where: Base-Base interactions energy: -32.184 where: short stacking energy: -32.184 Base-Backbone interact. energy: -0.047 local terms energy: -69.996959 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -92.356257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.356257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.356257 (E_RNA) where: Base-Base interactions energy: -33.277 where: short stacking energy: -33.144 Base-Backbone interact. energy: 0.911 local terms energy: -59.990560 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -7.630 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: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -90.316589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.316589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.316589 (E_RNA) where: Base-Base interactions energy: -37.166 where: short stacking energy: -33.727 Base-Backbone interact. energy: -0.175 local terms energy: -52.975599 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -86.575976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.575976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.575976 (E_RNA) where: Base-Base interactions energy: -28.818 where: short stacking energy: -22.359 Base-Backbone interact. energy: 0.833 local terms energy: -58.590899 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -251.179406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.179406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.179406 (E_RNA) where: Base-Base interactions energy: -157.355 where: short stacking energy: -83.884 Base-Backbone interact. energy: -0.000 local terms energy: -93.824156 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -232.125205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.125205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.125205 (E_RNA) where: Base-Base interactions energy: -146.523 where: short stacking energy: -66.214 Base-Backbone interact. energy: -1.216 local terms energy: -84.385683 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -211.858290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.858290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.858290 (E_RNA) where: Base-Base interactions energy: -135.640 where: short stacking energy: -68.830 Base-Backbone interact. energy: -0.060 local terms energy: -76.158516 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -7.749 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: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -215.056888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.056888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.056888 (E_RNA) where: Base-Base interactions energy: -131.163 where: short stacking energy: -70.840 Base-Backbone interact. energy: -0.095 local terms energy: -83.798579 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -107.054219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.054219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.054219 (E_RNA) where: Base-Base interactions energy: -45.851 where: short stacking energy: -29.762 Base-Backbone interact. energy: 0.424 local terms energy: -61.626791 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: 3.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -108.716165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.716165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.716165 (E_RNA) where: Base-Base interactions energy: -38.981 where: short stacking energy: -36.911 Base-Backbone interact. energy: -0.410 local terms energy: -69.325429 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -6.569 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: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -99.440647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.440647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.440647 (E_RNA) where: Base-Base interactions energy: -42.125 where: short stacking energy: -35.538 Base-Backbone interact. energy: -0.307 local terms energy: -57.008618 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -116.028223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.028223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.028223 (E_RNA) where: Base-Base interactions energy: -60.275 where: short stacking energy: -30.300 Base-Backbone interact. energy: 0.583 local terms energy: -56.335733 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -6.865 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -84.589786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.589786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.589786 (E_RNA) where: Base-Base interactions energy: -28.896 where: short stacking energy: -28.896 Base-Backbone interact. energy: -0.150 local terms energy: -55.543953 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -10.010 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -2.031 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: 127 Temperature: 1.350000 Total energy: -85.640029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.640029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.640029 (E_RNA) where: Base-Base interactions energy: -31.658 where: short stacking energy: -24.965 Base-Backbone interact. energy: 0.634 local terms energy: -54.616032 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -5.760 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: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -255.640336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.640336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.640336 (E_RNA) where: Base-Base interactions energy: -166.728 where: short stacking energy: -75.185 Base-Backbone interact. energy: 0.181 local terms energy: -89.092869 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -237.130529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.130529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.130529 (E_RNA) where: Base-Base interactions energy: -152.064 where: short stacking energy: -67.853 Base-Backbone interact. energy: -1.264 local terms energy: -83.802452 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -16.948 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: 128 Temperature: 1.000000 Total energy: -215.250425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.250425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.250425 (E_RNA) where: Base-Base interactions energy: -128.300 where: short stacking energy: -71.359 Base-Backbone interact. energy: -0.080 local terms energy: -86.870189 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -212.785820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.785820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.785820 (E_RNA) where: Base-Base interactions energy: -131.394 where: short stacking energy: -61.577 Base-Backbone interact. energy: -0.129 local terms energy: -81.263404 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -23.253 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: 128 Temperature: 1.100000 Total energy: -117.964571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.964571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.964571 (E_RNA) where: Base-Base interactions energy: -55.457 where: short stacking energy: -43.408 Base-Backbone interact. energy: -0.001 local terms energy: -62.505699 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -122.486534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.486534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.486534 (E_RNA) where: Base-Base interactions energy: -62.282 where: short stacking energy: -37.084 Base-Backbone interact. energy: -0.101 local terms energy: -60.103716 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -4.721 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: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -111.243258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.243258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.243258 (E_RNA) where: Base-Base interactions energy: -49.965 where: short stacking energy: -29.457 Base-Backbone interact. energy: 1.586 local terms energy: -62.864501 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -88.831021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.831021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.831021 (E_RNA) where: Base-Base interactions energy: -31.393 where: short stacking energy: -29.356 Base-Backbone interact. energy: 0.035 local terms energy: -57.473201 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -106.767685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.767685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.767685 (E_RNA) where: Base-Base interactions energy: -62.217 where: short stacking energy: -28.929 Base-Backbone interact. energy: -0.497 local terms energy: -44.053728 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -10.428 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -78.627649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.627649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.627649 (E_RNA) where: Base-Base interactions energy: -27.439 where: short stacking energy: -26.330 Base-Backbone interact. energy: -0.290 local terms energy: -50.899272 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: 2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -251.474683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.474683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.474683 (E_RNA) where: Base-Base interactions energy: -166.431 where: short stacking energy: -78.948 Base-Backbone interact. energy: -0.009 local terms energy: -85.035008 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -21.724 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: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -239.402546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.402546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.402546 (E_RNA) where: Base-Base interactions energy: -147.738 where: short stacking energy: -74.546 Base-Backbone interact. energy: -0.851 local terms energy: -90.814174 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -18.344 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: 129 Temperature: 1.000000 Total energy: -223.164742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.164742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.164742 (E_RNA) where: Base-Base interactions energy: -136.566 where: short stacking energy: -71.584 Base-Backbone interact. energy: -0.010 local terms energy: -86.588755 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -215.488827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.488827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.488827 (E_RNA) where: Base-Base interactions energy: -132.380 where: short stacking energy: -55.303 Base-Backbone interact. energy: -0.150 local terms energy: -82.959462 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -13.319 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: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -114.169331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.169331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.169331 (E_RNA) where: Base-Base interactions energy: -45.674 where: short stacking energy: -40.053 Base-Backbone interact. energy: -0.142 local terms energy: -68.353425 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -126.622122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.622122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.622122 (E_RNA) where: Base-Base interactions energy: -64.161 where: short stacking energy: -33.505 Base-Backbone interact. energy: -1.234 local terms energy: -61.227259 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -103.736685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.736685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.736685 (E_RNA) where: Base-Base interactions energy: -43.357 where: short stacking energy: -37.103 Base-Backbone interact. energy: 1.433 local terms energy: -61.812362 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -2.093 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: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -90.129962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.129962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.129962 (E_RNA) where: Base-Base interactions energy: -29.443 where: short stacking energy: -29.443 Base-Backbone interact. energy: -0.042 local terms energy: -60.645014 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -4.247 tors. eta vs tors. theta energy: -4.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -91.607955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.607955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.607955 (E_RNA) where: Base-Base interactions energy: -31.753 where: short stacking energy: -31.753 Base-Backbone interact. energy: -0.455 local terms energy: -59.399959 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -0.850 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: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -93.811361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.811361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.811361 (E_RNA) where: Base-Base interactions energy: -35.753 where: short stacking energy: -35.753 Base-Backbone interact. energy: -0.201 local terms energy: -57.857736 where: bonds (distance) C4'-P energy: -10.418 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -248.494182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.494182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.494182 (E_RNA) where: Base-Base interactions energy: -158.920 where: short stacking energy: -82.896 Base-Backbone interact. energy: -0.061 local terms energy: -89.512978 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -27.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -236.943112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.943112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.943112 (E_RNA) where: Base-Base interactions energy: -145.825 where: short stacking energy: -75.734 Base-Backbone interact. energy: -0.392 local terms energy: -90.726361 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -228.735561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.735561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.735561 (E_RNA) where: Base-Base interactions energy: -140.358 where: short stacking energy: -71.191 Base-Backbone interact. energy: 0.345 local terms energy: -88.722107 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -211.485097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.485097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.485097 (E_RNA) where: Base-Base interactions energy: -122.952 where: short stacking energy: -69.775 Base-Backbone interact. energy: 0.531 local terms energy: -89.063576 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -107.848493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.848493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.848493 (E_RNA) where: Base-Base interactions energy: -52.651 where: short stacking energy: -37.232 Base-Backbone interact. energy: -0.177 local terms energy: -55.019550 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -114.753898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.753898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.753898 (E_RNA) where: Base-Base interactions energy: -42.167 where: short stacking energy: -40.198 Base-Backbone interact. energy: -0.015 local terms energy: -72.572366 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -91.536481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.536481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.536481 (E_RNA) where: Base-Base interactions energy: -29.367 where: short stacking energy: -29.367 Base-Backbone interact. energy: -0.202 local terms energy: -61.967770 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -97.164536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.164536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.164536 (E_RNA) where: Base-Base interactions energy: -40.214 where: short stacking energy: -34.406 Base-Backbone interact. energy: -3.133 local terms energy: -53.817899 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -89.852399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.852399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.852399 (E_RNA) where: Base-Base interactions energy: -28.885 where: short stacking energy: -28.885 Base-Backbone interact. energy: -0.248 local terms energy: -60.720080 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -80.593764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.593764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.593764 (E_RNA) where: Base-Base interactions energy: -34.956 where: short stacking energy: -25.097 Base-Backbone interact. energy: -0.396 local terms energy: -45.241897 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: 2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -243.399013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.399013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.399013 (E_RNA) where: Base-Base interactions energy: -154.306 where: short stacking energy: -71.253 Base-Backbone interact. energy: -0.028 local terms energy: -89.064876 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -26.748 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: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -232.099509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.099509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.099509 (E_RNA) where: Base-Base interactions energy: -143.754 where: short stacking energy: -77.552 Base-Backbone interact. energy: -0.057 local terms energy: -88.287811 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -19.916 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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -210.394339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.394339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.394339 (E_RNA) where: Base-Base interactions energy: -126.468 where: short stacking energy: -65.800 Base-Backbone interact. energy: -2.380 local terms energy: -81.546306 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -10.909 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: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -223.584174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.584174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.584174 (E_RNA) where: Base-Base interactions energy: -139.041 where: short stacking energy: -79.439 Base-Backbone interact. energy: -0.004 local terms energy: -84.539317 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -23.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -107.203570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.203570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.203570 (E_RNA) where: Base-Base interactions energy: -44.113 where: short stacking energy: -34.258 Base-Backbone interact. energy: -0.225 local terms energy: -62.865347 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -6.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -118.312991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.312991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.312991 (E_RNA) where: Base-Base interactions energy: -53.929 where: short stacking energy: -46.773 Base-Backbone interact. energy: -0.814 local terms energy: -63.570318 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -11.080 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -96.205162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.205162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.205162 (E_RNA) where: Base-Base interactions energy: -35.394 where: short stacking energy: -28.498 Base-Backbone interact. energy: -0.385 local terms energy: -60.425707 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -0.308 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: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -90.099058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.099058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.099058 (E_RNA) where: Base-Base interactions energy: -26.972 where: short stacking energy: -25.388 Base-Backbone interact. energy: 1.224 local terms energy: -64.350819 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -10.021 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: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -87.171225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.171225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.171225 (E_RNA) where: Base-Base interactions energy: -39.225 where: short stacking energy: -27.243 Base-Backbone interact. energy: 0.538 local terms energy: -48.484240 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -5.338 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -77.956194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.956194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.956194 (E_RNA) where: Base-Base interactions energy: -20.311 where: short stacking energy: -16.384 Base-Backbone interact. energy: -0.372 local terms energy: -57.272686 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -0.554 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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -253.304759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.304759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.304759 (E_RNA) where: Base-Base interactions energy: -157.046 where: short stacking energy: -83.464 Base-Backbone interact. energy: -0.138 local terms energy: -96.121018 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -13.084 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: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -239.833949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.833949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.833949 (E_RNA) where: Base-Base interactions energy: -148.354 where: short stacking energy: -74.471 Base-Backbone interact. energy: -0.092 local terms energy: -91.387156 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -215.306649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.306649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.306649 (E_RNA) where: Base-Base interactions energy: -130.739 where: short stacking energy: -67.591 Base-Backbone interact. energy: -0.066 local terms energy: -84.501644 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -19.586 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: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -189.635970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.635970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.635970 (E_RNA) where: Base-Base interactions energy: -114.268 where: short stacking energy: -62.475 Base-Backbone interact. energy: -0.237 local terms energy: -75.130714 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -105.398684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.398684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.398684 (E_RNA) where: Base-Base interactions energy: -47.650 where: short stacking energy: -27.693 Base-Backbone interact. energy: -0.253 local terms energy: -57.495055 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -1.092 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: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -118.187259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.187259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.187259 (E_RNA) where: Base-Base interactions energy: -45.631 where: short stacking energy: -40.647 Base-Backbone interact. energy: -0.099 local terms energy: -72.457018 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -99.281288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.281288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.281288 (E_RNA) where: Base-Base interactions energy: -41.625 where: short stacking energy: -32.069 Base-Backbone interact. energy: -1.213 local terms energy: -56.443998 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -113.068486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.068486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.068486 (E_RNA) where: Base-Base interactions energy: -47.223 where: short stacking energy: -32.344 Base-Backbone interact. energy: -0.088 local terms energy: -65.756958 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -93.456400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.456400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.456400 (E_RNA) where: Base-Base interactions energy: -27.864 where: short stacking energy: -27.864 Base-Backbone interact. energy: -0.077 local terms energy: -65.515124 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -83.238813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.238813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.238813 (E_RNA) where: Base-Base interactions energy: -20.708 where: short stacking energy: -15.337 Base-Backbone interact. energy: -0.406 local terms energy: -62.124724 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: 3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -245.265393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.265393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.265393 (E_RNA) where: Base-Base interactions energy: -153.015 where: short stacking energy: -71.351 Base-Backbone interact. energy: -0.041 local terms energy: -92.209270 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -236.721223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.721223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.721223 (E_RNA) where: Base-Base interactions energy: -153.297 where: short stacking energy: -74.936 Base-Backbone interact. energy: -0.160 local terms energy: -83.264916 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -230.074322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.074322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.074322 (E_RNA) where: Base-Base interactions energy: -144.963 where: short stacking energy: -72.415 Base-Backbone interact. energy: -0.491 local terms energy: -84.619815 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -192.699637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.699637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.699637 (E_RNA) where: Base-Base interactions energy: -107.086 where: short stacking energy: -62.160 Base-Backbone interact. energy: -0.018 local terms energy: -85.595907 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -17.745 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -118.119323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.119323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.119323 (E_RNA) where: Base-Base interactions energy: -47.946 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.191 local terms energy: -69.982965 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -108.878760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.878760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.878760 (E_RNA) where: Base-Base interactions energy: -36.949 where: short stacking energy: -31.827 Base-Backbone interact. energy: 0.253 local terms energy: -72.182849 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -119.784693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.784693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.784693 (E_RNA) where: Base-Base interactions energy: -61.773 where: short stacking energy: -27.710 Base-Backbone interact. energy: 1.820 local terms energy: -59.831182 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -100.597205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.597205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.597205 (E_RNA) where: Base-Base interactions energy: -46.303 where: short stacking energy: -33.206 Base-Backbone interact. energy: -0.031 local terms energy: -54.263583 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -9.968 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -114.862990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.862990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.862990 (E_RNA) where: Base-Base interactions energy: -70.626 where: short stacking energy: -24.566 Base-Backbone interact. energy: 0.225 local terms energy: -44.461682 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -8.647 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: 0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -80.232929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.232929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.232929 (E_RNA) where: Base-Base interactions energy: -26.559 where: short stacking energy: -22.362 Base-Backbone interact. energy: -0.464 local terms energy: -53.209219 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -1.313 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: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -250.630153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.630153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.630153 (E_RNA) where: Base-Base interactions energy: -157.063 where: short stacking energy: -82.343 Base-Backbone interact. energy: -0.033 local terms energy: -93.534119 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -245.138652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.138652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.138652 (E_RNA) where: Base-Base interactions energy: -161.780 where: short stacking energy: -72.259 Base-Backbone interact. energy: -0.129 local terms energy: -83.229754 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -194.332571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.332571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.332571 (E_RNA) where: Base-Base interactions energy: -112.974 where: short stacking energy: -63.539 Base-Backbone interact. energy: -0.285 local terms energy: -81.073780 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -220.134357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.134357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.134357 (E_RNA) where: Base-Base interactions energy: -136.742 where: short stacking energy: -72.201 Base-Backbone interact. energy: -0.027 local terms energy: -83.365244 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -20.599 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: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -127.151386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.151386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.151386 (E_RNA) where: Base-Base interactions energy: -53.305 where: short stacking energy: -39.528 Base-Backbone interact. energy: -0.204 local terms energy: -73.642163 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -8.460 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: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -110.390491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.390491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.390491 (E_RNA) where: Base-Base interactions energy: -44.318 where: short stacking energy: -42.384 Base-Backbone interact. energy: -0.010 local terms energy: -66.062650 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -140.357165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.357165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.357165 (E_RNA) where: Base-Base interactions energy: -73.779 where: short stacking energy: -37.674 Base-Backbone interact. energy: -0.013 local terms energy: -66.564375 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -105.415016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.415016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.415016 (E_RNA) where: Base-Base interactions energy: -45.885 where: short stacking energy: -33.342 Base-Backbone interact. energy: -0.029 local terms energy: -59.500932 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -11.524 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -96.536808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.536808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.536808 (E_RNA) where: Base-Base interactions energy: -40.480 where: short stacking energy: -25.568 Base-Backbone interact. energy: 0.375 local terms energy: -56.431813 where: bonds (distance) C4'-P energy: -10.934 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -94.254174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.254174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.254174 (E_RNA) where: Base-Base interactions energy: -33.573 where: short stacking energy: -31.642 Base-Backbone interact. energy: -0.643 local terms energy: -60.038300 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -3.829 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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -246.807626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.807626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.807626 (E_RNA) where: Base-Base interactions energy: -156.837 where: short stacking energy: -87.838 Base-Backbone interact. energy: -0.888 local terms energy: -89.083401 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -25.477 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: 135 Temperature: 0.950000 Total energy: -241.839224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.839224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.839224 (E_RNA) where: Base-Base interactions energy: -162.191 where: short stacking energy: -70.853 Base-Backbone interact. energy: -0.370 local terms energy: -79.278147 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -21.351 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: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -197.986219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.986219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.986219 (E_RNA) where: Base-Base interactions energy: -111.216 where: short stacking energy: -67.690 Base-Backbone interact. energy: -0.281 local terms energy: -86.488863 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -181.557485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.557485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.557485 (E_RNA) where: Base-Base interactions energy: -111.437 where: short stacking energy: -59.976 Base-Backbone interact. energy: -0.264 local terms energy: -69.856242 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -15.282 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: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -118.903994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.903994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.903994 (E_RNA) where: Base-Base interactions energy: -46.487 where: short stacking energy: -45.801 Base-Backbone interact. energy: -0.014 local terms energy: -72.403667 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -113.869058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.869058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.869058 (E_RNA) where: Base-Base interactions energy: -58.755 where: short stacking energy: -35.047 Base-Backbone interact. energy: -0.379 local terms energy: -54.735168 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: 0.888 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: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -110.793552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.793552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.793552 (E_RNA) where: Base-Base interactions energy: -46.092 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.024 local terms energy: -64.677935 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -6.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -101.651765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.651765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651765 (E_RNA) where: Base-Base interactions energy: -46.471 where: short stacking energy: -46.408 Base-Backbone interact. energy: -0.006 local terms energy: -55.174540 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -83.419068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.419068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.419068 (E_RNA) where: Base-Base interactions energy: -37.036 where: short stacking energy: -22.381 Base-Backbone interact. energy: -0.316 local terms energy: -46.066610 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: 3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -99.501124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.501124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.501124 (E_RNA) where: Base-Base interactions energy: -34.003 where: short stacking energy: -29.032 Base-Backbone interact. energy: -0.137 local terms energy: -65.361259 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -251.602177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.602177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.602177 (E_RNA) where: Base-Base interactions energy: -163.612 where: short stacking energy: -78.197 Base-Backbone interact. energy: -0.401 local terms energy: -87.589630 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -25.534 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -245.253125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.253125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.253125 (E_RNA) where: Base-Base interactions energy: -150.777 where: short stacking energy: -77.950 Base-Backbone interact. energy: -0.596 local terms energy: -93.879973 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -199.919174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.919174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.919174 (E_RNA) where: Base-Base interactions energy: -112.980 where: short stacking energy: -68.343 Base-Backbone interact. energy: -1.274 local terms energy: -85.664855 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -160.027653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.027653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.027653 (E_RNA) where: Base-Base interactions energy: -101.796 where: short stacking energy: -36.301 Base-Backbone interact. energy: -0.412 local terms energy: -57.819369 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -124.387273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.387273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.387273 (E_RNA) where: Base-Base interactions energy: -53.806 where: short stacking energy: -36.158 Base-Backbone interact. energy: -0.157 local terms energy: -70.424997 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -92.754778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.754778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.754778 (E_RNA) where: Base-Base interactions energy: -31.311 where: short stacking energy: -30.582 Base-Backbone interact. energy: -0.224 local terms energy: -61.219133 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -1.817 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: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -104.536771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.536771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.536771 (E_RNA) where: Base-Base interactions energy: -37.904 where: short stacking energy: -34.499 Base-Backbone interact. energy: 3.072 local terms energy: -69.704807 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -145.009074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.009074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.009074 (E_RNA) where: Base-Base interactions energy: -75.049 where: short stacking energy: -38.360 Base-Backbone interact. energy: -0.312 local terms energy: -69.647307 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -8.551 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: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -89.732767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.732767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.732767 (E_RNA) where: Base-Base interactions energy: -28.490 where: short stacking energy: -23.518 Base-Backbone interact. energy: -0.249 local terms energy: -60.993541 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -9.660 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -91.079876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.079876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.079876 (E_RNA) where: Base-Base interactions energy: -38.220 where: short stacking energy: -23.381 Base-Backbone interact. energy: -0.271 local terms energy: -52.588886 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: 0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -256.660413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.660413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.660413 (E_RNA) where: Base-Base interactions energy: -169.978 where: short stacking energy: -72.884 Base-Backbone interact. energy: -0.024 local terms energy: -86.658308 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -233.610746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.610746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.610746 (E_RNA) where: Base-Base interactions energy: -146.369 where: short stacking energy: -66.116 Base-Backbone interact. energy: -1.309 local terms energy: -85.932096 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -199.656874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.656874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.656874 (E_RNA) where: Base-Base interactions energy: -118.322 where: short stacking energy: -65.378 Base-Backbone interact. energy: -0.133 local terms energy: -81.201648 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -183.977826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.977826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.977826 (E_RNA) where: Base-Base interactions energy: -111.185 where: short stacking energy: -52.098 Base-Backbone interact. energy: -0.101 local terms energy: -72.691937 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -14.450 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: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -114.636902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.636902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.636902 (E_RNA) where: Base-Base interactions energy: -40.644 where: short stacking energy: -40.644 Base-Backbone interact. energy: -0.087 local terms energy: -73.906303 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -98.544260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.544260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.544260 (E_RNA) where: Base-Base interactions energy: -41.132 where: short stacking energy: -32.365 Base-Backbone interact. energy: -0.404 local terms energy: -57.007872 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -9.792 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -6.815 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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -103.666707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.666707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.666707 (E_RNA) where: Base-Base interactions energy: -42.126 where: short stacking energy: -39.919 Base-Backbone interact. energy: -0.063 local terms energy: -61.477297 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -8.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -114.461105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.461105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.461105 (E_RNA) where: Base-Base interactions energy: -53.104 where: short stacking energy: -27.084 Base-Backbone interact. energy: -0.221 local terms energy: -61.136498 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: 2.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -96.236304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.236304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.236304 (E_RNA) where: Base-Base interactions energy: -37.899 where: short stacking energy: -29.985 Base-Backbone interact. energy: -0.018 local terms energy: -58.318839 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -7.987 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: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -84.504699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.504699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.504699 (E_RNA) where: Base-Base interactions energy: -34.966 where: short stacking energy: -18.215 Base-Backbone interact. energy: -0.799 local terms energy: -48.739966 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: 3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -255.338945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.338945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.338945 (E_RNA) where: Base-Base interactions energy: -181.161 where: short stacking energy: -77.808 Base-Backbone interact. energy: -0.268 local terms energy: -73.909781 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -23.457 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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -238.963197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.963197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.963197 (E_RNA) where: Base-Base interactions energy: -144.601 where: short stacking energy: -63.476 Base-Backbone interact. energy: -0.838 local terms energy: -93.523921 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -223.498377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.498377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.498377 (E_RNA) where: Base-Base interactions energy: -131.377 where: short stacking energy: -78.227 Base-Backbone interact. energy: -0.731 local terms energy: -91.390141 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -20.009 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: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -192.685967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.685967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.685967 (E_RNA) where: Base-Base interactions energy: -112.945 where: short stacking energy: -60.313 Base-Backbone interact. energy: -0.150 local terms energy: -79.590904 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -129.250994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.250994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.250994 (E_RNA) where: Base-Base interactions energy: -66.466 where: short stacking energy: -40.958 Base-Backbone interact. energy: -0.298 local terms energy: -62.487674 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -95.646441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.646441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.646441 (E_RNA) where: Base-Base interactions energy: -31.190 where: short stacking energy: -28.647 Base-Backbone interact. energy: -0.120 local terms energy: -64.336680 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -113.812632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.812632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.812632 (E_RNA) where: Base-Base interactions energy: -45.437 where: short stacking energy: -39.404 Base-Backbone interact. energy: -0.082 local terms energy: -68.292804 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -11.422 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: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -105.603257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.603257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.603257 (E_RNA) where: Base-Base interactions energy: -49.032 where: short stacking energy: -37.467 Base-Backbone interact. energy: 1.128 local terms energy: -57.699130 where: bonds (distance) C4'-P energy: -10.094 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -6.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -98.036123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.036123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.036123 (E_RNA) where: Base-Base interactions energy: -33.017 where: short stacking energy: -23.431 Base-Backbone interact. energy: 0.080 local terms energy: -65.099576 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -6.352 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: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -101.226989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.226989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.226989 (E_RNA) where: Base-Base interactions energy: -33.968 where: short stacking energy: -23.619 Base-Backbone interact. energy: -0.950 local terms energy: -66.309568 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -3.241 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: 139 Temperature: 0.900000 Total energy: -252.054220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.054220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.054220 (E_RNA) where: Base-Base interactions energy: -149.421 where: short stacking energy: -73.697 Base-Backbone interact. energy: -0.004 local terms energy: -102.629965 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -235.113227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.113227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.113227 (E_RNA) where: Base-Base interactions energy: -138.381 where: short stacking energy: -67.729 Base-Backbone interact. energy: -0.306 local terms energy: -96.425573 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -24.970 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: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -219.507697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.507697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.507697 (E_RNA) where: Base-Base interactions energy: -137.003 where: short stacking energy: -72.806 Base-Backbone interact. energy: -0.655 local terms energy: -81.850301 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -193.984952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.984952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.984952 (E_RNA) where: Base-Base interactions energy: -114.438 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.439 local terms energy: -79.108669 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -16.577 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: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -124.377386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.377386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.377386 (E_RNA) where: Base-Base interactions energy: -66.521 where: short stacking energy: -50.643 Base-Backbone interact. energy: -0.101 local terms energy: -57.755095 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -111.468827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.468827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.468827 (E_RNA) where: Base-Base interactions energy: -45.587 where: short stacking energy: -45.587 Base-Backbone interact. energy: -0.117 local terms energy: -65.765297 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -8.695 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -89.568630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.568630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.568630 (E_RNA) where: Base-Base interactions energy: -32.009 where: short stacking energy: -27.927 Base-Backbone interact. energy: -0.196 local terms energy: -57.363521 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -107.052520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.052520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.052520 (E_RNA) where: Base-Base interactions energy: -50.750 where: short stacking energy: -35.101 Base-Backbone interact. energy: -0.150 local terms energy: -56.153280 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -8.668 flat angles P-C4'-P energy: -3.885 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: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -84.381687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.381687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.381687 (E_RNA) where: Base-Base interactions energy: -30.176 where: short stacking energy: -19.888 Base-Backbone interact. energy: -0.213 local terms energy: -53.992917 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -0.044 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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -89.650945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.650945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.650945 (E_RNA) where: Base-Base interactions energy: -43.322 where: short stacking energy: -22.174 Base-Backbone interact. energy: 0.158 local terms energy: -46.486845 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -11.407 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: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -242.164428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.164428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.164428 (E_RNA) where: Base-Base interactions energy: -153.603 where: short stacking energy: -69.935 Base-Backbone interact. energy: -0.345 local terms energy: -88.216243 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -236.600657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.600657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.600657 (E_RNA) where: Base-Base interactions energy: -148.984 where: short stacking energy: -69.898 Base-Backbone interact. energy: -0.001 local terms energy: -87.615244 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -203.268461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.268461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.268461 (E_RNA) where: Base-Base interactions energy: -122.529 where: short stacking energy: -56.975 Base-Backbone interact. energy: -0.188 local terms energy: -80.551330 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -213.046526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.046526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.046526 (E_RNA) where: Base-Base interactions energy: -131.651 where: short stacking energy: -73.406 Base-Backbone interact. energy: -0.129 local terms energy: -81.266507 where: bonds (distance) C4'-P energy: -9.617 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -111.139160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.139160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.139160 (E_RNA) where: Base-Base interactions energy: -45.848 where: short stacking energy: -45.103 Base-Backbone interact. energy: -0.066 local terms energy: -65.225616 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -111.767113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.767113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.767113 (E_RNA) where: Base-Base interactions energy: -45.125 where: short stacking energy: -45.125 Base-Backbone interact. energy: -0.028 local terms energy: -66.614775 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -99.236798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.236798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.236798 (E_RNA) where: Base-Base interactions energy: -51.290 where: short stacking energy: -35.092 Base-Backbone interact. energy: -0.021 local terms energy: -47.925865 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -117.714527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.714527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.714527 (E_RNA) where: Base-Base interactions energy: -64.827 where: short stacking energy: -31.417 Base-Backbone interact. energy: -0.037 local terms energy: -52.851335 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -3.040 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -85.611853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.611853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.611853 (E_RNA) where: Base-Base interactions energy: -27.404 where: short stacking energy: -21.625 Base-Backbone interact. energy: -0.142 local terms energy: -58.066514 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: 1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -79.729812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.729812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.729812 (E_RNA) where: Base-Base interactions energy: -23.761 where: short stacking energy: -22.212 Base-Backbone interact. energy: -0.158 local terms energy: -55.810899 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: 1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -242.277175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.277175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.277175 (E_RNA) where: Base-Base interactions energy: -151.070 where: short stacking energy: -77.586 Base-Backbone interact. energy: 2.228 local terms energy: -93.434906 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -243.591450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.591450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.591450 (E_RNA) where: Base-Base interactions energy: -146.835 where: short stacking energy: -77.015 Base-Backbone interact. energy: -0.511 local terms energy: -96.246262 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -195.833123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.833123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.833123 (E_RNA) where: Base-Base interactions energy: -115.321 where: short stacking energy: -60.198 Base-Backbone interact. energy: -0.201 local terms energy: -80.311178 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -19.944 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -206.088759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.088759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.088759 (E_RNA) where: Base-Base interactions energy: -128.335 where: short stacking energy: -61.370 Base-Backbone interact. energy: -1.041 local terms energy: -76.712264 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -13.713 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: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -117.660127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.660127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.660127 (E_RNA) where: Base-Base interactions energy: -46.718 where: short stacking energy: -45.692 Base-Backbone interact. energy: -0.136 local terms energy: -70.806028 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -11.368 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -115.719387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.719387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.719387 (E_RNA) where: Base-Base interactions energy: -54.254 where: short stacking energy: -45.191 Base-Backbone interact. energy: -0.241 local terms energy: -61.225376 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -13.176 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: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -95.509314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.509314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.509314 (E_RNA) where: Base-Base interactions energy: -37.311 where: short stacking energy: -21.144 Base-Backbone interact. energy: 0.543 local terms energy: -58.741916 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -98.791380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.791380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.791380 (E_RNA) where: Base-Base interactions energy: -39.894 where: short stacking energy: -30.083 Base-Backbone interact. energy: -2.675 local terms energy: -56.222536 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -8.581 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -5.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -90.083057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.083057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.083057 (E_RNA) where: Base-Base interactions energy: -27.401 where: short stacking energy: -26.245 Base-Backbone interact. energy: -0.076 local terms energy: -62.605444 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -77.256528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.256528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.256528 (E_RNA) where: Base-Base interactions energy: -28.669 where: short stacking energy: -17.186 Base-Backbone interact. energy: -0.523 local terms energy: -48.065101 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: 0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -250.849812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.849812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.849812 (E_RNA) where: Base-Base interactions energy: -157.249 where: short stacking energy: -79.817 Base-Backbone interact. energy: -1.272 local terms energy: -92.329571 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -237.447292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.447292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.447292 (E_RNA) where: Base-Base interactions energy: -156.454 where: short stacking energy: -72.680 Base-Backbone interact. energy: -0.183 local terms energy: -80.809423 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -17.099 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -227.754768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.754768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.754768 (E_RNA) where: Base-Base interactions energy: -135.418 where: short stacking energy: -79.911 Base-Backbone interact. energy: -1.339 local terms energy: -90.998335 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -25.127 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: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -196.406616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.406616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.406616 (E_RNA) where: Base-Base interactions energy: -117.425 where: short stacking energy: -46.885 Base-Backbone interact. energy: -0.695 local terms energy: -78.286799 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -113.804243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.804243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.804243 (E_RNA) where: Base-Base interactions energy: -41.500 where: short stacking energy: -40.930 Base-Backbone interact. energy: -0.001 local terms energy: -72.302372 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -11.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -110.303224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.303224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.303224 (E_RNA) where: Base-Base interactions energy: -45.939 where: short stacking energy: -29.612 Base-Backbone interact. energy: -0.140 local terms energy: -64.224264 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -94.877280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.877280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.877280 (E_RNA) where: Base-Base interactions energy: -29.840 where: short stacking energy: -29.840 Base-Backbone interact. energy: 0.554 local terms energy: -65.591168 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -106.415154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.415154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.415154 (E_RNA) where: Base-Base interactions energy: -46.325 where: short stacking energy: -31.705 Base-Backbone interact. energy: 0.217 local terms energy: -60.307120 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -87.158740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.158740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.158740 (E_RNA) where: Base-Base interactions energy: -23.240 where: short stacking energy: -23.240 Base-Backbone interact. energy: -0.045 local terms energy: -63.874205 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -76.909736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.909736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.909736 (E_RNA) where: Base-Base interactions energy: -28.352 where: short stacking energy: -9.809 Base-Backbone interact. energy: -0.054 local terms energy: -48.503656 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -10.894 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: 6.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -252.257603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.257603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.257603 (E_RNA) where: Base-Base interactions energy: -151.123 where: short stacking energy: -78.270 Base-Backbone interact. energy: -0.021 local terms energy: -101.114499 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -231.488041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.488041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.488041 (E_RNA) where: Base-Base interactions energy: -144.693 where: short stacking energy: -73.446 Base-Backbone interact. energy: -0.001 local terms energy: -86.794890 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -218.441013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.441013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.441013 (E_RNA) where: Base-Base interactions energy: -130.864 where: short stacking energy: -76.865 Base-Backbone interact. energy: -0.603 local terms energy: -86.974702 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -191.491653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.491653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.491653 (E_RNA) where: Base-Base interactions energy: -109.179 where: short stacking energy: -55.847 Base-Backbone interact. energy: -0.424 local terms energy: -81.889105 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -17.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -103.347783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.347783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.347783 (E_RNA) where: Base-Base interactions energy: -36.128 where: short stacking energy: -33.985 Base-Backbone interact. energy: -0.211 local terms energy: -67.008109 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -104.407419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.407419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.407419 (E_RNA) where: Base-Base interactions energy: -42.194 where: short stacking energy: -30.270 Base-Backbone interact. energy: -0.788 local terms energy: -61.425597 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -8.893 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -10.925 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: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -101.324448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.324448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.324448 (E_RNA) where: Base-Base interactions energy: -34.778 where: short stacking energy: -27.754 Base-Backbone interact. energy: -0.878 local terms energy: -65.667545 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: 1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -100.219814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.219814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.219814 (E_RNA) where: Base-Base interactions energy: -43.125 where: short stacking energy: -20.583 Base-Backbone interact. energy: -0.230 local terms energy: -56.864347 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -96.018234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.018234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.018234 (E_RNA) where: Base-Base interactions energy: -29.552 where: short stacking energy: -29.552 Base-Backbone interact. energy: 0.761 local terms energy: -67.226697 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -10.970 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: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -87.660748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.660748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.660748 (E_RNA) where: Base-Base interactions energy: -27.884 where: short stacking energy: -27.884 Base-Backbone interact. energy: -0.778 local terms energy: -58.998557 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: 0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -246.454012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.454012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.454012 (E_RNA) where: Base-Base interactions energy: -159.253 where: short stacking energy: -75.180 Base-Backbone interact. energy: -0.006 local terms energy: -87.195135 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -235.384488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.384488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.384488 (E_RNA) where: Base-Base interactions energy: -144.726 where: short stacking energy: -76.428 Base-Backbone interact. energy: -0.022 local terms energy: -90.637062 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -227.839955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.839955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.839955 (E_RNA) where: Base-Base interactions energy: -138.098 where: short stacking energy: -76.736 Base-Backbone interact. energy: -0.012 local terms energy: -89.730466 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -192.151696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.151696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.151696 (E_RNA) where: Base-Base interactions energy: -114.134 where: short stacking energy: -58.393 Base-Backbone interact. energy: -0.026 local terms energy: -77.991917 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -138.771240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.771240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.771240 (E_RNA) where: Base-Base interactions energy: -71.174 where: short stacking energy: -44.652 Base-Backbone interact. energy: -0.019 local terms energy: -67.577794 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -112.516515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.516515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.516515 (E_RNA) where: Base-Base interactions energy: -51.201 where: short stacking energy: -42.358 Base-Backbone interact. energy: 0.124 local terms energy: -61.439186 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -5.078 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: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -103.779514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.779514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.779514 (E_RNA) where: Base-Base interactions energy: -47.236 where: short stacking energy: -24.495 Base-Backbone interact. energy: -0.353 local terms energy: -56.190179 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -103.276482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.276482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.276482 (E_RNA) where: Base-Base interactions energy: -48.529 where: short stacking energy: -30.292 Base-Backbone interact. energy: -0.233 local terms energy: -54.514902 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -84.781636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.781636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.781636 (E_RNA) where: Base-Base interactions energy: -35.531 where: short stacking energy: -34.082 Base-Backbone interact. energy: -0.496 local terms energy: -48.754593 where: bonds (distance) C4'-P energy: -8.576 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -9.550 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -74.456153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.456153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.456153 (E_RNA) where: Base-Base interactions energy: -30.097 where: short stacking energy: -27.558 Base-Backbone interact. energy: -0.293 local terms energy: -44.065978 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: 7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -254.781574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.781574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.781574 (E_RNA) where: Base-Base interactions energy: -161.101 where: short stacking energy: -80.294 Base-Backbone interact. energy: -0.101 local terms energy: -93.579980 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -227.332021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.332021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.332021 (E_RNA) where: Base-Base interactions energy: -141.590 where: short stacking energy: -71.453 Base-Backbone interact. energy: 2.547 local terms energy: -88.288679 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -217.716499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716499 (E_RNA) where: Base-Base interactions energy: -134.010 where: short stacking energy: -66.423 Base-Backbone interact. energy: -0.005 local terms energy: -83.701496 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -195.450131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.450131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.450131 (E_RNA) where: Base-Base interactions energy: -125.133 where: short stacking energy: -60.632 Base-Backbone interact. energy: -0.026 local terms energy: -70.291435 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -16.745 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: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -178.568683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.568683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.568683 (E_RNA) where: Base-Base interactions energy: -104.101 where: short stacking energy: -58.247 Base-Backbone interact. energy: -0.008 local terms energy: -74.459644 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -127.365899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.365899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.365899 (E_RNA) where: Base-Base interactions energy: -57.775 where: short stacking energy: -43.430 Base-Backbone interact. energy: -0.142 local terms energy: -69.449130 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -121.278362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.278362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.278362 (E_RNA) where: Base-Base interactions energy: -63.344 where: short stacking energy: -30.358 Base-Backbone interact. energy: -0.066 local terms energy: -57.868352 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -86.989908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.989908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.989908 (E_RNA) where: Base-Base interactions energy: -30.969 where: short stacking energy: -20.073 Base-Backbone interact. energy: 0.424 local terms energy: -56.444414 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -82.062868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.062868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.062868 (E_RNA) where: Base-Base interactions energy: -24.589 where: short stacking energy: -24.589 Base-Backbone interact. energy: -0.008 local terms energy: -57.466187 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -95.494293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.494293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.494293 (E_RNA) where: Base-Base interactions energy: -39.392 where: short stacking energy: -33.056 Base-Backbone interact. energy: -0.327 local terms energy: -55.774925 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -10.287 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -2.372 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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -254.493068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.493068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.493068 (E_RNA) where: Base-Base interactions energy: -158.692 where: short stacking energy: -76.510 Base-Backbone interact. energy: -0.102 local terms energy: -95.699164 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -232.150330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.150330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.150330 (E_RNA) where: Base-Base interactions energy: -139.362 where: short stacking energy: -75.002 Base-Backbone interact. energy: -0.007 local terms energy: -92.781547 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -13.911 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: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -229.051423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.051423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.051423 (E_RNA) where: Base-Base interactions energy: -138.824 where: short stacking energy: -66.437 Base-Backbone interact. energy: 1.140 local terms energy: -91.367955 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -24.631 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: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -192.240114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.240114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.240114 (E_RNA) where: Base-Base interactions energy: -112.128 where: short stacking energy: -56.319 Base-Backbone interact. energy: -0.070 local terms energy: -80.041974 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -13.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -185.923037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.923037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.923037 (E_RNA) where: Base-Base interactions energy: -115.579 where: short stacking energy: -46.127 Base-Backbone interact. energy: -0.433 local terms energy: -69.910655 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -101.882621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.882621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.882621 (E_RNA) where: Base-Base interactions energy: -45.129 where: short stacking energy: -45.129 Base-Backbone interact. energy: -0.429 local terms energy: -56.324515 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -7.152 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -111.785229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.785229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.785229 (E_RNA) where: Base-Base interactions energy: -40.970 where: short stacking energy: -40.970 Base-Backbone interact. energy: -0.023 local terms energy: -70.791639 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -102.088310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.088310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.088310 (E_RNA) where: Base-Base interactions energy: -43.076 where: short stacking energy: -34.442 Base-Backbone interact. energy: -0.453 local terms energy: -58.559143 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -99.247346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.247346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.247346 (E_RNA) where: Base-Base interactions energy: -47.444 where: short stacking energy: -25.747 Base-Backbone interact. energy: -0.149 local terms energy: -51.654969 where: bonds (distance) C4'-P energy: -7.081 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -9.177 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -76.281332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.281332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.281332 (E_RNA) where: Base-Base interactions energy: -27.463 where: short stacking energy: -24.818 Base-Backbone interact. energy: -1.407 local terms energy: -47.411133 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: 5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -244.477985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.477985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.477985 (E_RNA) where: Base-Base interactions energy: -154.751 where: short stacking energy: -78.939 Base-Backbone interact. energy: 0.265 local terms energy: -89.991794 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -232.583913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.583913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.583913 (E_RNA) where: Base-Base interactions energy: -148.280 where: short stacking energy: -70.226 Base-Backbone interact. energy: -0.108 local terms energy: -84.196311 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -221.689368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.689368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.689368 (E_RNA) where: Base-Base interactions energy: -135.439 where: short stacking energy: -80.233 Base-Backbone interact. energy: -0.002 local terms energy: -86.248517 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -21.689 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: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -220.797705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.797705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.797705 (E_RNA) where: Base-Base interactions energy: -142.370 where: short stacking energy: -63.170 Base-Backbone interact. energy: -0.085 local terms energy: -78.342593 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -19.956 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: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -176.375199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.375199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.375199 (E_RNA) where: Base-Base interactions energy: -96.595 where: short stacking energy: -45.514 Base-Backbone interact. energy: -0.702 local terms energy: -79.078142 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -123.584620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.584620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.584620 (E_RNA) where: Base-Base interactions energy: -55.826 where: short stacking energy: -41.983 Base-Backbone interact. energy: 1.771 local terms energy: -69.529803 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -111.597355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.597355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.597355 (E_RNA) where: Base-Base interactions energy: -42.994 where: short stacking energy: -29.367 Base-Backbone interact. energy: -0.196 local terms energy: -68.406703 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -104.025862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.025862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.025862 (E_RNA) where: Base-Base interactions energy: -48.627 where: short stacking energy: -34.534 Base-Backbone interact. energy: -0.072 local terms energy: -55.327175 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -96.493232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.493232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.493232 (E_RNA) where: Base-Base interactions energy: -36.536 where: short stacking energy: -26.168 Base-Backbone interact. energy: -1.154 local terms energy: -58.803280 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -5.941 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -85.178421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.178421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.178421 (E_RNA) where: Base-Base interactions energy: -25.888 where: short stacking energy: -15.452 Base-Backbone interact. energy: -0.151 local terms energy: -59.139698 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -252.891819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.891819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.891819 (E_RNA) where: Base-Base interactions energy: -157.895 where: short stacking energy: -79.550 Base-Backbone interact. energy: -0.622 local terms energy: -94.374919 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -24.589 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: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -243.112776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.112776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.112776 (E_RNA) where: Base-Base interactions energy: -159.264 where: short stacking energy: -79.400 Base-Backbone interact. energy: -0.426 local terms energy: -83.422926 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -229.496895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.496895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.496895 (E_RNA) where: Base-Base interactions energy: -151.810 where: short stacking energy: -78.221 Base-Backbone interact. energy: -0.065 local terms energy: -77.622250 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -20.418 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: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -208.062249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.062249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.062249 (E_RNA) where: Base-Base interactions energy: -135.081 where: short stacking energy: -67.092 Base-Backbone interact. energy: -0.769 local terms energy: -72.211747 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -110.284645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.284645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.284645 (E_RNA) where: Base-Base interactions energy: -49.472 where: short stacking energy: -24.738 Base-Backbone interact. energy: -0.714 local terms energy: -60.098585 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -9.976 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -117.495006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.495006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.495006 (E_RNA) where: Base-Base interactions energy: -48.556 where: short stacking energy: -23.329 Base-Backbone interact. energy: -0.535 local terms energy: -68.403948 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -14.031 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: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -104.986971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.986971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.986971 (E_RNA) where: Base-Base interactions energy: -53.273 where: short stacking energy: -32.953 Base-Backbone interact. energy: -0.315 local terms energy: -51.398164 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -11.087 flat angles C4'-P-C4' energy: -10.746 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -83.148855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.148855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.148855 (E_RNA) where: Base-Base interactions energy: -26.690 where: short stacking energy: -23.051 Base-Backbone interact. energy: 0.545 local terms energy: -57.004278 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: 0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -87.728065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.728065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.728065 (E_RNA) where: Base-Base interactions energy: -28.417 where: short stacking energy: -28.417 Base-Backbone interact. energy: -0.185 local terms energy: -59.125978 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -13.407 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: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -96.386382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.386382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.386382 (E_RNA) where: Base-Base interactions energy: -38.900 where: short stacking energy: -29.776 Base-Backbone interact. energy: -0.283 local terms energy: -57.203316 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -243.971136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.971136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.971136 (E_RNA) where: Base-Base interactions energy: -150.984 where: short stacking energy: -79.516 Base-Backbone interact. energy: -0.033 local terms energy: -92.953439 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -26.317 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -228.490549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.490549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.490549 (E_RNA) where: Base-Base interactions energy: -135.520 where: short stacking energy: -67.547 Base-Backbone interact. energy: -0.098 local terms energy: -92.872695 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -231.376177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.376177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.376177 (E_RNA) where: Base-Base interactions energy: -144.233 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.049 local terms energy: -87.093638 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -20.689 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: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -192.961998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.961998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.961998 (E_RNA) where: Base-Base interactions energy: -118.404 where: short stacking energy: -50.350 Base-Backbone interact. energy: -0.688 local terms energy: -73.869952 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -11.381 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: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -115.992464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.992464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.992464 (E_RNA) where: Base-Base interactions energy: -44.393 where: short stacking energy: -35.160 Base-Backbone interact. energy: -1.620 local terms energy: -69.979462 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -7.041 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: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -104.061988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.061988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.061988 (E_RNA) where: Base-Base interactions energy: -36.884 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.116 local terms energy: -67.062812 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -10.780 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -12.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -98.907017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.907017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.907017 (E_RNA) where: Base-Base interactions energy: -35.223 where: short stacking energy: -29.451 Base-Backbone interact. energy: -0.818 local terms energy: -62.865200 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -86.526109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.526109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.526109 (E_RNA) where: Base-Base interactions energy: -30.087 where: short stacking energy: -30.087 Base-Backbone interact. energy: 0.170 local terms energy: -56.609686 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -10.388 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -93.974308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.974308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.974308 (E_RNA) where: Base-Base interactions energy: -37.673 where: short stacking energy: -33.801 Base-Backbone interact. energy: -0.287 local terms energy: -56.014648 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -2.500 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -79.577904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.577904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.577904 (E_RNA) where: Base-Base interactions energy: -32.684 where: short stacking energy: -27.489 Base-Backbone interact. energy: -0.290 local terms energy: -46.603939 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -227.578970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.578970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.578970 (E_RNA) where: Base-Base interactions energy: -141.109 where: short stacking energy: -68.825 Base-Backbone interact. energy: -0.008 local terms energy: -86.462858 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -241.830663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.830663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.830663 (E_RNA) where: Base-Base interactions energy: -149.561 where: short stacking energy: -71.403 Base-Backbone interact. energy: -0.001 local terms energy: -92.269584 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -236.591786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.591786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.591786 (E_RNA) where: Base-Base interactions energy: -151.935 where: short stacking energy: -76.028 Base-Backbone interact. energy: -0.183 local terms energy: -84.474146 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -219.539644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.539644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.539644 (E_RNA) where: Base-Base interactions energy: -146.995 where: short stacking energy: -50.062 Base-Backbone interact. energy: -0.881 local terms energy: -71.663379 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -9.024 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -113.814164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.814164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.814164 (E_RNA) where: Base-Base interactions energy: -42.638 where: short stacking energy: -42.638 Base-Backbone interact. energy: -0.107 local terms energy: -71.069064 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -115.305518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.305518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.305518 (E_RNA) where: Base-Base interactions energy: -53.213 where: short stacking energy: -32.955 Base-Backbone interact. energy: -0.357 local terms energy: -61.735403 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -92.425061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.425061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.425061 (E_RNA) where: Base-Base interactions energy: -23.749 where: short stacking energy: -22.873 Base-Backbone interact. energy: -0.112 local terms energy: -68.564313 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -96.719934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.719934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.719934 (E_RNA) where: Base-Base interactions energy: -40.180 where: short stacking energy: -24.578 Base-Backbone interact. energy: -0.262 local terms energy: -56.277128 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -5.779 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: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -110.575498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.575498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.575498 (E_RNA) where: Base-Base interactions energy: -65.337 where: short stacking energy: -40.548 Base-Backbone interact. energy: -0.404 local terms energy: -44.834022 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -4.640 flat angles C4'-P-C4' energy: -8.253 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -9.995 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: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -87.457315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.457315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.457315 (E_RNA) where: Base-Base interactions energy: -28.714 where: short stacking energy: -22.724 Base-Backbone interact. energy: -1.325 local terms energy: -57.418457 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -229.231612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.231612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.231612 (E_RNA) where: Base-Base interactions energy: -148.391 where: short stacking energy: -86.706 Base-Backbone interact. energy: -0.008 local terms energy: -80.832118 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -234.368542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.368542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.368542 (E_RNA) where: Base-Base interactions energy: -149.949 where: short stacking energy: -70.622 Base-Backbone interact. energy: -0.064 local terms energy: -84.355716 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -230.278522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.278522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.278522 (E_RNA) where: Base-Base interactions energy: -154.932 where: short stacking energy: -73.709 Base-Backbone interact. energy: -0.084 local terms energy: -75.262191 where: bonds (distance) C4'-P energy: -9.923 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -245.565928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.565928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.565928 (E_RNA) where: Base-Base interactions energy: -173.070 where: short stacking energy: -59.208 Base-Backbone interact. energy: -1.327 local terms energy: -71.169326 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -12.534 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: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -116.706035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.706035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.706035 (E_RNA) where: Base-Base interactions energy: -51.344 where: short stacking energy: -36.644 Base-Backbone interact. energy: -0.449 local terms energy: -64.913195 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -7.971 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: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -117.160398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.160398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.160398 (E_RNA) where: Base-Base interactions energy: -48.997 where: short stacking energy: -35.517 Base-Backbone interact. energy: -0.231 local terms energy: -67.932643 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -8.332 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: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -109.971587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.971587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.971587 (E_RNA) where: Base-Base interactions energy: -41.508 where: short stacking energy: -33.827 Base-Backbone interact. energy: 0.280 local terms energy: -68.743440 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -11.793 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: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -91.868436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.868436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.868436 (E_RNA) where: Base-Base interactions energy: -35.817 where: short stacking energy: -31.074 Base-Backbone interact. energy: -1.216 local terms energy: -54.835484 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -1.843 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: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -103.402746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.402746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.402746 (E_RNA) where: Base-Base interactions energy: -34.873 where: short stacking energy: -34.873 Base-Backbone interact. energy: -0.060 local terms energy: -68.469752 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -106.223661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.223661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.223661 (E_RNA) where: Base-Base interactions energy: -52.363 where: short stacking energy: -25.964 Base-Backbone interact. energy: -0.739 local terms energy: -53.122175 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -249.654488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.654488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.654488 (E_RNA) where: Base-Base interactions energy: -155.191 where: short stacking energy: -76.457 Base-Backbone interact. energy: 0.095 local terms energy: -94.558522 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -217.287381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.287381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.287381 (E_RNA) where: Base-Base interactions energy: -127.402 where: short stacking energy: -73.165 Base-Backbone interact. energy: -0.064 local terms energy: -89.820837 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -254.729858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.729858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.729858 (E_RNA) where: Base-Base interactions energy: -176.843 where: short stacking energy: -59.486 Base-Backbone interact. energy: -0.872 local terms energy: -77.014782 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -12.168 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: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -229.346752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.346752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.346752 (E_RNA) where: Base-Base interactions energy: -142.119 where: short stacking energy: -63.923 Base-Backbone interact. energy: 1.627 local terms energy: -88.854441 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -14.694 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: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -112.485284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.485284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.485284 (E_RNA) where: Base-Base interactions energy: -47.452 where: short stacking energy: -31.052 Base-Backbone interact. energy: -0.502 local terms energy: -64.531977 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -9.017 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: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -98.031808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.031808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.031808 (E_RNA) where: Base-Base interactions energy: -35.317 where: short stacking energy: -35.317 Base-Backbone interact. energy: -0.012 local terms energy: -62.702941 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -7.841 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: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -100.091217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.091217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.091217 (E_RNA) where: Base-Base interactions energy: -37.497 where: short stacking energy: -30.943 Base-Backbone interact. energy: -0.420 local terms energy: -62.174300 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -6.477 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: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -101.678142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.678142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.678142 (E_RNA) where: Base-Base interactions energy: -40.591 where: short stacking energy: -36.372 Base-Backbone interact. energy: -0.187 local terms energy: -60.900159 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -9.233 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -88.054347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.054347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.054347 (E_RNA) where: Base-Base interactions energy: -26.897 where: short stacking energy: -26.897 Base-Backbone interact. energy: -0.743 local terms energy: -60.414886 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -111.654396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.654396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.654396 (E_RNA) where: Base-Base interactions energy: -53.322 where: short stacking energy: -33.694 Base-Backbone interact. energy: 0.189 local terms energy: -58.521702 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -3.289 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: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -255.325129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.325129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.325129 (E_RNA) where: Base-Base interactions energy: -157.866 where: short stacking energy: -84.505 Base-Backbone interact. energy: -0.032 local terms energy: -97.426789 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -254.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.449784 (E_RNA) where: Base-Base interactions energy: -171.049 where: short stacking energy: -62.290 Base-Backbone interact. energy: 0.428 local terms energy: -83.828277 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -12.741 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: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -229.048053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.048053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.048053 (E_RNA) where: Base-Base interactions energy: -137.588 where: short stacking energy: -82.511 Base-Backbone interact. energy: -0.069 local terms energy: -91.391456 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -205.624842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.624842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.624842 (E_RNA) where: Base-Base interactions energy: -129.860 where: short stacking energy: -59.958 Base-Backbone interact. energy: -0.336 local terms energy: -75.429625 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -127.343547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.343547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.343547 (E_RNA) where: Base-Base interactions energy: -60.959 where: short stacking energy: -31.156 Base-Backbone interact. energy: 0.204 local terms energy: -66.588651 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -107.103748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.103748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.103748 (E_RNA) where: Base-Base interactions energy: -53.428 where: short stacking energy: -39.274 Base-Backbone interact. energy: -0.398 local terms energy: -53.277634 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -104.285186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.285186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.285186 (E_RNA) where: Base-Base interactions energy: -32.046 where: short stacking energy: -32.046 Base-Backbone interact. energy: -0.134 local terms energy: -72.105473 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -110.138648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.138648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.138648 (E_RNA) where: Base-Base interactions energy: -49.722 where: short stacking energy: -33.384 Base-Backbone interact. energy: -1.469 local terms energy: -58.946879 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -99.098424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.098424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.098424 (E_RNA) where: Base-Base interactions energy: -42.624 where: short stacking energy: -28.772 Base-Backbone interact. energy: -0.093 local terms energy: -56.382122 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -7.514 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -112.034274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.034274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.034274 (E_RNA) where: Base-Base interactions energy: -61.948 where: short stacking energy: -26.567 Base-Backbone interact. energy: -0.204 local terms energy: -49.882423 where: bonds (distance) C4'-P energy: -10.690 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: 1.289 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: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -268.605073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.605073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.605073 (E_RNA) where: Base-Base interactions energy: -184.617 where: short stacking energy: -68.166 Base-Backbone interact. energy: -1.639 local terms energy: -82.349361 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -15.452 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: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -241.417660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.417660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.417660 (E_RNA) where: Base-Base interactions energy: -155.134 where: short stacking energy: -78.985 Base-Backbone interact. energy: -1.219 local terms energy: -85.065117 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -215.436554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.436554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.436554 (E_RNA) where: Base-Base interactions energy: -132.622 where: short stacking energy: -72.934 Base-Backbone interact. energy: -0.017 local terms energy: -82.797814 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -219.169323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.169323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.169323 (E_RNA) where: Base-Base interactions energy: -136.071 where: short stacking energy: -72.647 Base-Backbone interact. energy: -0.083 local terms energy: -83.015416 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -19.863 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: 154 Temperature: 1.100000 Total energy: -134.150912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.150912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.150912 (E_RNA) where: Base-Base interactions energy: -66.142 where: short stacking energy: -39.536 Base-Backbone interact. energy: -0.082 local terms energy: -67.926682 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -11.635 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: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -105.339163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.339163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.339163 (E_RNA) where: Base-Base interactions energy: -41.624 where: short stacking energy: -34.037 Base-Backbone interact. energy: -0.106 local terms energy: -63.608992 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -95.726858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.726858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.726858 (E_RNA) where: Base-Base interactions energy: -40.051 where: short stacking energy: -34.281 Base-Backbone interact. energy: -0.365 local terms energy: -55.311050 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -97.294002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.294002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.294002 (E_RNA) where: Base-Base interactions energy: -42.709 where: short stacking energy: -36.562 Base-Backbone interact. energy: -0.829 local terms energy: -53.756232 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -10.340 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -3.483 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: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -91.330082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.330082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.330082 (E_RNA) where: Base-Base interactions energy: -36.589 where: short stacking energy: -31.270 Base-Backbone interact. energy: -0.199 local terms energy: -54.542032 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -86.166376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.166376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.166376 (E_RNA) where: Base-Base interactions energy: -37.713 where: short stacking energy: -21.271 Base-Backbone interact. energy: -0.725 local terms energy: -47.728094 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: 1.455 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: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -265.153542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.153542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.153542 (E_RNA) where: Base-Base interactions energy: -182.303 where: short stacking energy: -64.142 Base-Backbone interact. energy: 0.072 local terms energy: -82.922390 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -14.107 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: 155 Temperature: 0.950000 Total energy: -242.887338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.887338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.887338 (E_RNA) where: Base-Base interactions energy: -148.480 where: short stacking energy: -62.919 Base-Backbone interact. energy: -0.120 local terms energy: -94.287054 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -239.477019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.477019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.477019 (E_RNA) where: Base-Base interactions energy: -153.539 where: short stacking energy: -80.080 Base-Backbone interact. energy: -0.198 local terms energy: -85.739389 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -210.142950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.142950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.142950 (E_RNA) where: Base-Base interactions energy: -129.331 where: short stacking energy: -60.592 Base-Backbone interact. energy: -0.111 local terms energy: -80.701428 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -143.485973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.485973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.485973 (E_RNA) where: Base-Base interactions energy: -82.112 where: short stacking energy: -51.482 Base-Backbone interact. energy: -0.029 local terms energy: -61.345077 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -125.779837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.779837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.779837 (E_RNA) where: Base-Base interactions energy: -56.444 where: short stacking energy: -45.329 Base-Backbone interact. energy: -0.246 local terms energy: -69.089924 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -92.620617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.620617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.620617 (E_RNA) where: Base-Base interactions energy: -36.787 where: short stacking energy: -30.905 Base-Backbone interact. energy: -0.114 local terms energy: -55.719023 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -10.423 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -94.346094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.346094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.346094 (E_RNA) where: Base-Base interactions energy: -38.527 where: short stacking energy: -37.079 Base-Backbone interact. energy: 0.393 local terms energy: -56.211950 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -84.357022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.357022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.357022 (E_RNA) where: Base-Base interactions energy: -31.557 where: short stacking energy: -25.325 Base-Backbone interact. energy: -0.100 local terms energy: -52.699961 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -95.095351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.095351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.095351 (E_RNA) where: Base-Base interactions energy: -44.008 where: short stacking energy: -18.999 Base-Backbone interact. energy: -0.548 local terms energy: -50.539285 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -1.222 tors. eta vs tors. theta energy: 3.020 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: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -255.413696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.413696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.413696 (E_RNA) where: Base-Base interactions energy: -174.811 where: short stacking energy: -62.877 Base-Backbone interact. energy: -1.495 local terms energy: -79.107484 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -252.930652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.930652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.930652 (E_RNA) where: Base-Base interactions energy: -164.198 where: short stacking energy: -82.523 Base-Backbone interact. energy: -0.001 local terms energy: -88.731532 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -227.733517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.733517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.733517 (E_RNA) where: Base-Base interactions energy: -141.452 where: short stacking energy: -68.896 Base-Backbone interact. energy: -0.436 local terms energy: -85.845333 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -213.897516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.897516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.897516 (E_RNA) where: Base-Base interactions energy: -136.051 where: short stacking energy: -78.677 Base-Backbone interact. energy: -0.039 local terms energy: -77.808198 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -124.787101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.787101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.787101 (E_RNA) where: Base-Base interactions energy: -57.913 where: short stacking energy: -37.752 Base-Backbone interact. energy: -0.105 local terms energy: -66.768847 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -159.752103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.752103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.752103 (E_RNA) where: Base-Base interactions energy: -84.131 where: short stacking energy: -53.293 Base-Backbone interact. energy: -0.056 local terms energy: -75.565203 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -11.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -97.387627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.387627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.387627 (E_RNA) where: Base-Base interactions energy: -39.355 where: short stacking energy: -25.621 Base-Backbone interact. energy: -0.140 local terms energy: -57.892373 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -98.052462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.052462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.052462 (E_RNA) where: Base-Base interactions energy: -43.359 where: short stacking energy: -27.885 Base-Backbone interact. energy: -0.277 local terms energy: -54.416677 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: 0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -78.847727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.847727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.847727 (E_RNA) where: Base-Base interactions energy: -30.434 where: short stacking energy: -27.720 Base-Backbone interact. energy: -0.077 local terms energy: -48.336391 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -0.043 tors. eta vs tors. theta energy: -1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -78.954289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.954289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.954289 (E_RNA) where: Base-Base interactions energy: -28.725 where: short stacking energy: -28.725 Base-Backbone interact. energy: -0.266 local terms energy: -49.962884 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -2.431 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -251.222100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.222100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.222100 (E_RNA) where: Base-Base interactions energy: -168.605 where: short stacking energy: -57.247 Base-Backbone interact. energy: -0.591 local terms energy: -82.026392 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -13.303 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: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -250.628410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.628410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.628410 (E_RNA) where: Base-Base interactions energy: -156.181 where: short stacking energy: -75.391 Base-Backbone interact. energy: -0.004 local terms energy: -94.443788 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -225.628069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.628069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.628069 (E_RNA) where: Base-Base interactions energy: -141.846 where: short stacking energy: -68.753 Base-Backbone interact. energy: -0.023 local terms energy: -83.758694 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -189.874561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.874561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.874561 (E_RNA) where: Base-Base interactions energy: -106.325 where: short stacking energy: -47.231 Base-Backbone interact. energy: -0.081 local terms energy: -83.468688 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -15.694 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: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -133.008195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.008195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.008195 (E_RNA) where: Base-Base interactions energy: -62.372 where: short stacking energy: -62.372 Base-Backbone interact. energy: -0.061 local terms energy: -70.574583 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -14.739 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: 157 Temperature: 1.150000 Total energy: -158.490751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.490751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.490751 (E_RNA) where: Base-Base interactions energy: -86.074 where: short stacking energy: -48.235 Base-Backbone interact. energy: -0.166 local terms energy: -72.250857 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -11.329 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: 157 Temperature: 1.200000 Total energy: -86.917800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.917800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.917800 (E_RNA) where: Base-Base interactions energy: -25.650 where: short stacking energy: -25.650 Base-Backbone interact. energy: -0.137 local terms energy: -61.130731 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -1.711 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: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -92.524440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.524440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.524440 (E_RNA) where: Base-Base interactions energy: -32.669 where: short stacking energy: -32.669 Base-Backbone interact. energy: -0.079 local terms energy: -59.775849 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -9.708 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: 157 Temperature: 1.300000 Total energy: -84.126674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.126674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.126674 (E_RNA) where: Base-Base interactions energy: -28.751 where: short stacking energy: -25.053 Base-Backbone interact. energy: -0.353 local terms energy: -55.022243 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: 0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -88.694666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.694666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.694666 (E_RNA) where: Base-Base interactions energy: -29.062 where: short stacking energy: -29.019 Base-Backbone interact. energy: -0.166 local terms energy: -59.467240 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -251.831903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.831903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.831903 (E_RNA) where: Base-Base interactions energy: -156.935 where: short stacking energy: -79.887 Base-Backbone interact. energy: -0.075 local terms energy: -94.821671 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -24.005 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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -258.918360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.918360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.918360 (E_RNA) where: Base-Base interactions energy: -171.452 where: short stacking energy: -69.870 Base-Backbone interact. energy: 0.266 local terms energy: -87.732815 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -191.788363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.788363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.788363 (E_RNA) where: Base-Base interactions energy: -110.356 where: short stacking energy: -67.362 Base-Backbone interact. energy: -0.829 local terms energy: -80.604152 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -223.840748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.840748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.840748 (E_RNA) where: Base-Base interactions energy: -130.396 where: short stacking energy: -69.126 Base-Backbone interact. energy: -1.272 local terms energy: -92.172851 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -129.759263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.759263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.759263 (E_RNA) where: Base-Base interactions energy: -55.463 where: short stacking energy: -55.463 Base-Backbone interact. energy: -0.096 local terms energy: -74.201039 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -112.583227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.583227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.583227 (E_RNA) where: Base-Base interactions energy: -51.362 where: short stacking energy: -27.642 Base-Backbone interact. energy: 0.159 local terms energy: -61.379983 where: bonds (distance) C4'-P energy: -9.961 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -101.511450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.511450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.511450 (E_RNA) where: Base-Base interactions energy: -36.427 where: short stacking energy: -33.851 Base-Backbone interact. energy: -0.155 local terms energy: -64.929069 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -2.820 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -81.389542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.389542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.389542 (E_RNA) where: Base-Base interactions energy: -30.920 where: short stacking energy: -30.920 Base-Backbone interact. energy: -0.168 local terms energy: -50.301152 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -87.407211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.407211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.407211 (E_RNA) where: Base-Base interactions energy: -16.260 where: short stacking energy: -16.040 Base-Backbone interact. energy: -0.474 local terms energy: -70.673069 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: 0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -95.501314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.501314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.501314 (E_RNA) where: Base-Base interactions energy: -44.133 where: short stacking energy: -23.650 Base-Backbone interact. energy: 2.704 local terms energy: -54.072847 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -247.786435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.786435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.786435 (E_RNA) where: Base-Base interactions energy: -159.746 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.119 local terms energy: -87.921065 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -22.096 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -266.789659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.789659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.789659 (E_RNA) where: Base-Base interactions energy: -185.469 where: short stacking energy: -78.318 Base-Backbone interact. energy: -0.611 local terms energy: -80.710174 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -214.825424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.825424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.825424 (E_RNA) where: Base-Base interactions energy: -136.571 where: short stacking energy: -59.581 Base-Backbone interact. energy: -0.137 local terms energy: -78.117623 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -13.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -228.983752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.983752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.983752 (E_RNA) where: Base-Base interactions energy: -139.115 where: short stacking energy: -79.300 Base-Backbone interact. energy: -0.684 local terms energy: -89.185079 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -109.119604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.119604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.119604 (E_RNA) where: Base-Base interactions energy: -42.524 where: short stacking energy: -34.337 Base-Backbone interact. energy: -0.253 local terms energy: -66.342331 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -105.820286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.820286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.820286 (E_RNA) where: Base-Base interactions energy: -49.461 where: short stacking energy: -44.041 Base-Backbone interact. energy: 0.509 local terms energy: -56.867908 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -5.786 tors. eta vs tors. theta energy: -3.523 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: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -110.578511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.578511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.578511 (E_RNA) where: Base-Base interactions energy: -49.139 where: short stacking energy: -34.781 Base-Backbone interact. energy: -0.266 local terms energy: -61.174164 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -4.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -94.952872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.952872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.952872 (E_RNA) where: Base-Base interactions energy: -37.711 where: short stacking energy: -24.461 Base-Backbone interact. energy: -0.258 local terms energy: -56.984268 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -90.363440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.363440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.363440 (E_RNA) where: Base-Base interactions energy: -27.628 where: short stacking energy: -21.950 Base-Backbone interact. energy: -0.245 local terms energy: -62.490441 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: 2.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -75.633760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.633760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.633760 (E_RNA) where: Base-Base interactions energy: -22.542 where: short stacking energy: -12.807 Base-Backbone interact. energy: -0.190 local terms energy: -52.901487 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -10.086 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: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -268.091889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.091889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.091889 (E_RNA) where: Base-Base interactions energy: -179.246 where: short stacking energy: -82.558 Base-Backbone interact. energy: 0.385 local terms energy: -89.230712 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -241.472335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.472335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.472335 (E_RNA) where: Base-Base interactions energy: -144.756 where: short stacking energy: -76.150 Base-Backbone interact. energy: -1.986 local terms energy: -94.729632 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -221.182380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.182380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.182380 (E_RNA) where: Base-Base interactions energy: -143.872 where: short stacking energy: -68.066 Base-Backbone interact. energy: -0.008 local terms energy: -77.303112 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -19.056 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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -215.029446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.029446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.029446 (E_RNA) where: Base-Base interactions energy: -126.773 where: short stacking energy: -71.138 Base-Backbone interact. energy: -0.611 local terms energy: -87.644881 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -117.712822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.712822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.712822 (E_RNA) where: Base-Base interactions energy: -50.142 where: short stacking energy: -31.761 Base-Backbone interact. energy: -0.311 local terms energy: -67.260056 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -127.761793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.761793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.761793 (E_RNA) where: Base-Base interactions energy: -67.200 where: short stacking energy: -36.015 Base-Backbone interact. energy: 0.066 local terms energy: -60.628412 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -4.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -101.346266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.346266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.346266 (E_RNA) where: Base-Base interactions energy: -37.384 where: short stacking energy: -16.427 Base-Backbone interact. energy: -0.174 local terms energy: -63.788677 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -89.607037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.607037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.607037 (E_RNA) where: Base-Base interactions energy: -33.280 where: short stacking energy: -26.908 Base-Backbone interact. energy: -0.294 local terms energy: -56.033743 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -81.272936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.272936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.272936 (E_RNA) where: Base-Base interactions energy: -33.148 where: short stacking energy: -17.901 Base-Backbone interact. energy: 1.216 local terms energy: -49.341292 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: 0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -82.068130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.068130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.068130 (E_RNA) where: Base-Base interactions energy: -38.030 where: short stacking energy: -20.538 Base-Backbone interact. energy: 1.117 local terms energy: -45.154775 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -4.755 tors. eta vs tors. theta energy: -2.237 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: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -261.457300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.457300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.457300 (E_RNA) where: Base-Base interactions energy: -170.459 where: short stacking energy: -67.333 Base-Backbone interact. energy: -0.465 local terms energy: -90.532842 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -237.943561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.943561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.943561 (E_RNA) where: Base-Base interactions energy: -155.747 where: short stacking energy: -81.543 Base-Backbone interact. energy: -0.152 local terms energy: -82.044399 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -25.273 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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -202.126213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.126213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.126213 (E_RNA) where: Base-Base interactions energy: -127.124 where: short stacking energy: -53.398 Base-Backbone interact. energy: 0.550 local terms energy: -75.552307 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -196.708960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.708960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.708960 (E_RNA) where: Base-Base interactions energy: -120.459 where: short stacking energy: -65.915 Base-Backbone interact. energy: -0.046 local terms energy: -76.203573 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -19.125 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: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -133.613559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.613559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.613559 (E_RNA) where: Base-Base interactions energy: -62.311 where: short stacking energy: -48.060 Base-Backbone interact. energy: -0.107 local terms energy: -71.195802 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -14.479 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: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -100.363138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.363138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.363138 (E_RNA) where: Base-Base interactions energy: -34.155 where: short stacking energy: -31.061 Base-Backbone interact. energy: -0.135 local terms energy: -66.073273 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -4.438 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: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -100.860663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.860663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.860663 (E_RNA) where: Base-Base interactions energy: -38.785 where: short stacking energy: -34.113 Base-Backbone interact. energy: -0.206 local terms energy: -61.869179 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -6.313 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: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -101.163248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.163248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.163248 (E_RNA) where: Base-Base interactions energy: -43.748 where: short stacking energy: -37.088 Base-Backbone interact. energy: -0.223 local terms energy: -57.192250 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -4.481 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: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -80.081838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.081838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.081838 (E_RNA) where: Base-Base interactions energy: -31.697 where: short stacking energy: -19.877 Base-Backbone interact. energy: -0.800 local terms energy: -47.584535 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: 0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -91.235690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.235690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.235690 (E_RNA) where: Base-Base interactions energy: -25.925 where: short stacking energy: -21.771 Base-Backbone interact. energy: -0.195 local terms energy: -65.115774 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -249.563432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.563432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.563432 (E_RNA) where: Base-Base interactions energy: -155.658 where: short stacking energy: -82.655 Base-Backbone interact. energy: -0.881 local terms energy: -93.024241 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -264.709123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.709123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.709123 (E_RNA) where: Base-Base interactions energy: -175.795 where: short stacking energy: -78.014 Base-Backbone interact. energy: 0.063 local terms energy: -88.976603 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -225.523242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.523242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.523242 (E_RNA) where: Base-Base interactions energy: -142.234 where: short stacking energy: -69.047 Base-Backbone interact. energy: -0.026 local terms energy: -83.263196 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -23.726 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: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -183.817842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.817842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.817842 (E_RNA) where: Base-Base interactions energy: -108.028 where: short stacking energy: -50.903 Base-Backbone interact. energy: -0.202 local terms energy: -75.587874 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -11.756 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: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -123.698864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.698864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.698864 (E_RNA) where: Base-Base interactions energy: -46.379 where: short stacking energy: -46.379 Base-Backbone interact. energy: -0.506 local terms energy: -76.813139 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -110.013308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.013308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.013308 (E_RNA) where: Base-Base interactions energy: -42.974 where: short stacking energy: -42.924 Base-Backbone interact. energy: -0.131 local terms energy: -66.907715 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -3.888 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -107.674677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.674677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.674677 (E_RNA) where: Base-Base interactions energy: -47.988 where: short stacking energy: -46.247 Base-Backbone interact. energy: -0.252 local terms energy: -59.434630 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -99.430264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.430264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.430264 (E_RNA) where: Base-Base interactions energy: -46.766 where: short stacking energy: -25.458 Base-Backbone interact. energy: -1.374 local terms energy: -51.290015 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: 5.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -96.005953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.005953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.005953 (E_RNA) where: Base-Base interactions energy: -32.655 where: short stacking energy: -32.324 Base-Backbone interact. energy: -0.824 local terms energy: -62.527397 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -77.875813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.875813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.875813 (E_RNA) where: Base-Base interactions energy: -21.869 where: short stacking energy: -18.595 Base-Backbone interact. energy: -0.312 local terms energy: -55.694468 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -0.751 tors. eta vs tors. theta energy: -3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -251.092102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.092102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.092102 (E_RNA) where: Base-Base interactions energy: -155.598 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.021 local terms energy: -95.472678 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -27.450 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: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -256.027463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.027463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.027463 (E_RNA) where: Base-Base interactions energy: -168.296 where: short stacking energy: -78.008 Base-Backbone interact. energy: -2.293 local terms energy: -85.438543 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -22.778 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: 163 Temperature: 1.000000 Total energy: -231.304860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.304860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.304860 (E_RNA) where: Base-Base interactions energy: -151.598 where: short stacking energy: -73.327 Base-Backbone interact. energy: -0.299 local terms energy: -79.407841 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -7.576 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: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -177.664770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.664770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.664770 (E_RNA) where: Base-Base interactions energy: -108.881 where: short stacking energy: -43.014 Base-Backbone interact. energy: -0.040 local terms energy: -68.744247 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -8.578 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -106.433105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.433105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.433105 (E_RNA) where: Base-Base interactions energy: -34.452 where: short stacking energy: -24.097 Base-Backbone interact. energy: -0.092 local terms energy: -71.888721 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -10.156 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: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -102.101801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.101801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.101801 (E_RNA) where: Base-Base interactions energy: -43.601 where: short stacking energy: -37.272 Base-Backbone interact. energy: -0.401 local terms energy: -58.099621 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -105.941374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.941374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.941374 (E_RNA) where: Base-Base interactions energy: -36.410 where: short stacking energy: -36.410 Base-Backbone interact. energy: -0.004 local terms energy: -69.527176 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -98.869066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.869066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.869066 (E_RNA) where: Base-Base interactions energy: -49.097 where: short stacking energy: -31.339 Base-Backbone interact. energy: -0.161 local terms energy: -49.611669 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -95.097430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.097430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.097430 (E_RNA) where: Base-Base interactions energy: -42.194 where: short stacking energy: -31.175 Base-Backbone interact. energy: 0.521 local terms energy: -53.423775 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -8.522 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -4.909 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: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -82.969874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.969874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.969874 (E_RNA) where: Base-Base interactions energy: -30.074 where: short stacking energy: -17.422 Base-Backbone interact. energy: -0.062 local terms energy: -52.833521 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -10.421 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -262.350589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.350589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.350589 (E_RNA) where: Base-Base interactions energy: -175.178 where: short stacking energy: -76.290 Base-Backbone interact. energy: -0.738 local terms energy: -86.434480 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -250.162342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.162342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.162342 (E_RNA) where: Base-Base interactions energy: -157.763 where: short stacking energy: -82.551 Base-Backbone interact. energy: -1.074 local terms energy: -91.325546 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -201.170380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.170380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.170380 (E_RNA) where: Base-Base interactions energy: -123.433 where: short stacking energy: -53.591 Base-Backbone interact. energy: -0.558 local terms energy: -77.179291 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -11.136 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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -220.738946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.738946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.738946 (E_RNA) where: Base-Base interactions energy: -138.028 where: short stacking energy: -78.811 Base-Backbone interact. energy: -0.001 local terms energy: -82.709607 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -113.600016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.600016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.600016 (E_RNA) where: Base-Base interactions energy: -53.957 where: short stacking energy: -46.466 Base-Backbone interact. energy: -0.098 local terms energy: -59.545806 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -110.588547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.588547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.588547 (E_RNA) where: Base-Base interactions energy: -41.265 where: short stacking energy: -41.265 Base-Backbone interact. energy: -0.123 local terms energy: -69.200948 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -115.242267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.242267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.242267 (E_RNA) where: Base-Base interactions energy: -63.200 where: short stacking energy: -43.502 Base-Backbone interact. energy: -0.124 local terms energy: -51.918665 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -4.157 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -95.530334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.530334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.530334 (E_RNA) where: Base-Base interactions energy: -33.428 where: short stacking energy: -29.005 Base-Backbone interact. energy: -0.167 local terms energy: -61.935953 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -81.466639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.466639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.466639 (E_RNA) where: Base-Base interactions energy: -20.507 where: short stacking energy: -16.997 Base-Backbone interact. energy: -0.037 local terms energy: -60.923386 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -84.200928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.200928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.200928 (E_RNA) where: Base-Base interactions energy: -35.917 where: short stacking energy: -35.917 Base-Backbone interact. energy: -0.417 local terms energy: -47.867296 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -8.353 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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -264.457465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.457465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.457465 (E_RNA) where: Base-Base interactions energy: -169.584 where: short stacking energy: -72.033 Base-Backbone interact. energy: -2.791 local terms energy: -92.082526 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -24.563 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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -248.936238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.936238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.936238 (E_RNA) where: Base-Base interactions energy: -164.905 where: short stacking energy: -79.322 Base-Backbone interact. energy: -0.195 local terms energy: -83.836144 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -22.205 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: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -214.567024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.567024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.567024 (E_RNA) where: Base-Base interactions energy: -139.897 where: short stacking energy: -69.766 Base-Backbone interact. energy: -0.126 local terms energy: -74.543282 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -177.353226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.353226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.353226 (E_RNA) where: Base-Base interactions energy: -95.636 where: short stacking energy: -61.263 Base-Backbone interact. energy: -0.999 local terms energy: -80.718398 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -109.335531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.335531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.335531 (E_RNA) where: Base-Base interactions energy: -51.573 where: short stacking energy: -35.959 Base-Backbone interact. energy: -0.146 local terms energy: -57.616719 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -110.679191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.679191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.679191 (E_RNA) where: Base-Base interactions energy: -41.582 where: short stacking energy: -41.582 Base-Backbone interact. energy: -0.140 local terms energy: -68.957495 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -12.681 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: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -113.303069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.303069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.303069 (E_RNA) where: Base-Base interactions energy: -56.492 where: short stacking energy: -33.964 Base-Backbone interact. energy: -1.652 local terms energy: -55.159247 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -3.095 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: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -94.993897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.993897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.993897 (E_RNA) where: Base-Base interactions energy: -35.294 where: short stacking energy: -34.095 Base-Backbone interact. energy: -0.148 local terms energy: -59.552401 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -92.589403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.589403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.589403 (E_RNA) where: Base-Base interactions energy: -37.835 where: short stacking energy: -24.990 Base-Backbone interact. energy: -0.153 local terms energy: -54.601348 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -8.885 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -4.942 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: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -94.330982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.330982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.330982 (E_RNA) where: Base-Base interactions energy: -35.018 where: short stacking energy: -29.267 Base-Backbone interact. energy: -0.040 local terms energy: -59.272286 where: bonds (distance) C4'-P energy: -10.561 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -7.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -250.569429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.569429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.569429 (E_RNA) where: Base-Base interactions energy: -158.114 where: short stacking energy: -72.167 Base-Backbone interact. energy: -0.192 local terms energy: -92.263008 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -257.031153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.031153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.031153 (E_RNA) where: Base-Base interactions energy: -176.088 where: short stacking energy: -71.861 Base-Backbone interact. energy: -0.450 local terms energy: -80.493257 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -197.036508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.036508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.036508 (E_RNA) where: Base-Base interactions energy: -120.657 where: short stacking energy: -60.799 Base-Backbone interact. energy: -0.199 local terms energy: -76.180540 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -216.264699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.264699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.264699 (E_RNA) where: Base-Base interactions energy: -137.799 where: short stacking energy: -66.166 Base-Backbone interact. energy: -0.741 local terms energy: -77.725093 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -22.280 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: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -134.555527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.555527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.555527 (E_RNA) where: Base-Base interactions energy: -78.447 where: short stacking energy: -49.041 Base-Backbone interact. energy: -0.323 local terms energy: -55.785566 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -107.281778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.281778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.281778 (E_RNA) where: Base-Base interactions energy: -43.648 where: short stacking energy: -43.648 Base-Backbone interact. energy: -0.033 local terms energy: -63.600891 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -3.789 tors. eta vs tors. theta energy: -10.280 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -95.109272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.109272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.109272 (E_RNA) where: Base-Base interactions energy: -31.685 where: short stacking energy: -31.214 Base-Backbone interact. energy: 0.447 local terms energy: -63.871242 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -1.333 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: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -102.950363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.950363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.950363 (E_RNA) where: Base-Base interactions energy: -42.932 where: short stacking energy: -37.628 Base-Backbone interact. energy: -0.022 local terms energy: -59.996846 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -7.288 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -88.600001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.600001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.600001 (E_RNA) where: Base-Base interactions energy: -30.695 where: short stacking energy: -30.695 Base-Backbone interact. energy: -0.206 local terms energy: -57.698583 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -7.627 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -6.929 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: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -86.033777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.033777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.033777 (E_RNA) where: Base-Base interactions energy: -21.903 where: short stacking energy: -21.903 Base-Backbone interact. energy: -0.018 local terms energy: -64.112908 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -243.773565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.773565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.773565 (E_RNA) where: Base-Base interactions energy: -150.217 where: short stacking energy: -70.820 Base-Backbone interact. energy: -0.002 local terms energy: -93.554756 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -257.666639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.666639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.666639 (E_RNA) where: Base-Base interactions energy: -171.499 where: short stacking energy: -74.587 Base-Backbone interact. energy: -0.779 local terms energy: -85.388897 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -22.966 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -186.150637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.150637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.150637 (E_RNA) where: Base-Base interactions energy: -106.005 where: short stacking energy: -47.636 Base-Backbone interact. energy: 0.318 local terms energy: -80.463419 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -211.644978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.644978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.644978 (E_RNA) where: Base-Base interactions energy: -137.122 where: short stacking energy: -65.481 Base-Backbone interact. energy: -0.035 local terms energy: -74.488142 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -142.914316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.914316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.914316 (E_RNA) where: Base-Base interactions energy: -82.987 where: short stacking energy: -61.376 Base-Backbone interact. energy: -0.149 local terms energy: -59.778299 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -150.321506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.321506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.321506 (E_RNA) where: Base-Base interactions energy: -83.432 where: short stacking energy: -34.320 Base-Backbone interact. energy: -0.284 local terms energy: -66.605241 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -7.874 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -93.730376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.730376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.730376 (E_RNA) where: Base-Base interactions energy: -29.681 where: short stacking energy: -22.029 Base-Backbone interact. energy: -0.151 local terms energy: -63.898029 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -10.237 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: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -87.403867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.403867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.403867 (E_RNA) where: Base-Base interactions energy: -33.721 where: short stacking energy: -33.721 Base-Backbone interact. energy: -0.282 local terms energy: -53.400305 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -95.234002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.234002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.234002 (E_RNA) where: Base-Base interactions energy: -36.873 where: short stacking energy: -24.274 Base-Backbone interact. energy: -0.354 local terms energy: -58.007223 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -81.515841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.515841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.515841 (E_RNA) where: Base-Base interactions energy: -22.433 where: short stacking energy: -16.916 Base-Backbone interact. energy: -0.179 local terms energy: -58.903790 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -256.559309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.559309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.559309 (E_RNA) where: Base-Base interactions energy: -160.967 where: short stacking energy: -72.384 Base-Backbone interact. energy: -0.001 local terms energy: -95.590863 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -249.762463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.762463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.762463 (E_RNA) where: Base-Base interactions energy: -162.233 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.578 local terms energy: -86.952181 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -16.961 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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -235.570613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.570613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.570613 (E_RNA) where: Base-Base interactions energy: -155.141 where: short stacking energy: -74.314 Base-Backbone interact. energy: -0.021 local terms energy: -80.409088 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -172.793189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.793189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.793189 (E_RNA) where: Base-Base interactions energy: -89.509 where: short stacking energy: -55.337 Base-Backbone interact. energy: -0.805 local terms energy: -82.478930 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -14.705 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: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -172.695439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.695439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.695439 (E_RNA) where: Base-Base interactions energy: -100.868 where: short stacking energy: -61.837 Base-Backbone interact. energy: -0.117 local terms energy: -71.710380 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -13.670 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: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -105.063049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.063049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.063049 (E_RNA) where: Base-Base interactions energy: -35.148 where: short stacking energy: -33.960 Base-Backbone interact. energy: -0.174 local terms energy: -69.741148 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -97.863020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.863020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.863020 (E_RNA) where: Base-Base interactions energy: -42.285 where: short stacking energy: -27.424 Base-Backbone interact. energy: -0.250 local terms energy: -55.327727 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: 2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -100.773394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.773394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.773394 (E_RNA) where: Base-Base interactions energy: -41.312 where: short stacking energy: -23.332 Base-Backbone interact. energy: -0.120 local terms energy: -59.342069 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -87.238515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.238515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.238515 (E_RNA) where: Base-Base interactions energy: -34.447 where: short stacking energy: -17.924 Base-Backbone interact. energy: -0.320 local terms energy: -52.471396 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: 3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -85.193404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.193404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.193404 (E_RNA) where: Base-Base interactions energy: -25.468 where: short stacking energy: -25.468 Base-Backbone interact. energy: -0.246 local terms energy: -59.479227 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -6.382 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: 169 Temperature: 0.900000 Total energy: -258.732429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.732429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.732429 (E_RNA) where: Base-Base interactions energy: -164.383 where: short stacking energy: -80.488 Base-Backbone interact. energy: -1.470 local terms energy: -92.879680 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -255.006784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.006784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.006784 (E_RNA) where: Base-Base interactions energy: -154.651 where: short stacking energy: -68.496 Base-Backbone interact. energy: -1.188 local terms energy: -99.167916 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -24.952 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: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -246.348449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.348449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.348449 (E_RNA) where: Base-Base interactions energy: -161.361 where: short stacking energy: -70.667 Base-Backbone interact. energy: -0.544 local terms energy: -84.443107 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -182.649743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.649743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.649743 (E_RNA) where: Base-Base interactions energy: -105.870 where: short stacking energy: -59.339 Base-Backbone interact. energy: -0.039 local terms energy: -76.740235 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -17.184 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: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -115.574018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.574018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.574018 (E_RNA) where: Base-Base interactions energy: -46.278 where: short stacking energy: -40.802 Base-Backbone interact. energy: -0.247 local terms energy: -69.049138 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -96.846767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.846767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.846767 (E_RNA) where: Base-Base interactions energy: -35.309 where: short stacking energy: -34.533 Base-Backbone interact. energy: -0.157 local terms energy: -61.380787 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -109.660730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.660730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.660730 (E_RNA) where: Base-Base interactions energy: -51.164 where: short stacking energy: -32.821 Base-Backbone interact. energy: -0.127 local terms energy: -58.369752 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -4.143 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -96.956592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.956592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.956592 (E_RNA) where: Base-Base interactions energy: -31.730 where: short stacking energy: -23.159 Base-Backbone interact. energy: -0.018 local terms energy: -65.208745 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -110.562079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.562079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.562079 (E_RNA) where: Base-Base interactions energy: -52.598 where: short stacking energy: -30.896 Base-Backbone interact. energy: 0.032 local terms energy: -57.995959 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -82.116914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.116914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.116914 (E_RNA) where: Base-Base interactions energy: -25.659 where: short stacking energy: -24.977 Base-Backbone interact. energy: -0.108 local terms energy: -56.349861 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -248.465004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.465004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.465004 (E_RNA) where: Base-Base interactions energy: -159.525 where: short stacking energy: -78.336 Base-Backbone interact. energy: -0.002 local terms energy: -88.938209 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -239.882998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.882998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.882998 (E_RNA) where: Base-Base interactions energy: -148.528 where: short stacking energy: -71.330 Base-Backbone interact. energy: -0.018 local terms energy: -91.337479 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -249.016949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.016949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.016949 (E_RNA) where: Base-Base interactions energy: -167.668 where: short stacking energy: -69.491 Base-Backbone interact. energy: -0.923 local terms energy: -80.425600 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -186.583308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.583308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.583308 (E_RNA) where: Base-Base interactions energy: -109.523 where: short stacking energy: -57.381 Base-Backbone interact. energy: -1.062 local terms energy: -75.998835 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -10.183 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -118.343503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.343503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.343503 (E_RNA) where: Base-Base interactions energy: -44.803 where: short stacking energy: -44.803 Base-Backbone interact. energy: -0.092 local terms energy: -73.448965 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -11.317 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: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -124.539645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.539645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.539645 (E_RNA) where: Base-Base interactions energy: -54.146 where: short stacking energy: -42.194 Base-Backbone interact. energy: -0.007 local terms energy: -70.386909 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -104.964228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.964228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.964228 (E_RNA) where: Base-Base interactions energy: -42.680 where: short stacking energy: -27.613 Base-Backbone interact. energy: -0.869 local terms energy: -61.415024 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -101.428966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.428966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.428966 (E_RNA) where: Base-Base interactions energy: -48.280 where: short stacking energy: -28.639 Base-Backbone interact. energy: -0.180 local terms energy: -52.968625 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -11.659 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -86.812267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.812267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.812267 (E_RNA) where: Base-Base interactions energy: -28.552 where: short stacking energy: -22.618 Base-Backbone interact. energy: -0.248 local terms energy: -58.012359 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -84.128696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.128696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.128696 (E_RNA) where: Base-Base interactions energy: -27.476 where: short stacking energy: -21.394 Base-Backbone interact. energy: -0.079 local terms energy: -56.573328 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -247.952085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.952085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.952085 (E_RNA) where: Base-Base interactions energy: -149.574 where: short stacking energy: -77.711 Base-Backbone interact. energy: -0.467 local terms energy: -97.911673 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -255.627061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.627061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.627061 (E_RNA) where: Base-Base interactions energy: -164.325 where: short stacking energy: -69.495 Base-Backbone interact. energy: -0.154 local terms energy: -91.148006 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -20.056 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: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -239.265243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.265243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.265243 (E_RNA) where: Base-Base interactions energy: -157.092 where: short stacking energy: -76.159 Base-Backbone interact. energy: -0.148 local terms energy: -82.025335 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -207.446442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.446442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.446442 (E_RNA) where: Base-Base interactions energy: -127.594 where: short stacking energy: -64.881 Base-Backbone interact. energy: -0.119 local terms energy: -79.733033 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -109.914751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.914751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.914751 (E_RNA) where: Base-Base interactions energy: -45.137 where: short stacking energy: -43.041 Base-Backbone interact. energy: 0.114 local terms energy: -64.891911 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -8.729 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: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -127.545201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.545201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.545201 (E_RNA) where: Base-Base interactions energy: -60.404 where: short stacking energy: -44.981 Base-Backbone interact. energy: -0.441 local terms energy: -66.700217 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -10.106 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -100.330782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.330782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.330782 (E_RNA) where: Base-Base interactions energy: -39.905 where: short stacking energy: -31.255 Base-Backbone interact. energy: -1.433 local terms energy: -58.992399 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -1.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -90.081341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.081341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.081341 (E_RNA) where: Base-Base interactions energy: -27.492 where: short stacking energy: -26.283 Base-Backbone interact. energy: -0.152 local terms energy: -62.437311 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -4.089 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: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -90.611398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.611398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.611398 (E_RNA) where: Base-Base interactions energy: -36.239 where: short stacking energy: -33.844 Base-Backbone interact. energy: 0.293 local terms energy: -54.664513 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -7.660 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -78.985361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.985361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.985361 (E_RNA) where: Base-Base interactions energy: -22.678 where: short stacking energy: -22.678 Base-Backbone interact. energy: -0.099 local terms energy: -56.208272 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -267.199250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.199250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.199250 (E_RNA) where: Base-Base interactions energy: -176.194 where: short stacking energy: -80.781 Base-Backbone interact. energy: -0.477 local terms energy: -90.527560 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -22.061 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -248.018659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.018659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.018659 (E_RNA) where: Base-Base interactions energy: -156.749 where: short stacking energy: -85.123 Base-Backbone interact. energy: -0.037 local terms energy: -91.233303 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -237.639119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.639119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.639119 (E_RNA) where: Base-Base interactions energy: -156.252 where: short stacking energy: -69.915 Base-Backbone interact. energy: -0.061 local terms energy: -81.326412 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -21.864 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -207.662507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.662507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.662507 (E_RNA) where: Base-Base interactions energy: -124.242 where: short stacking energy: -66.037 Base-Backbone interact. energy: 0.208 local terms energy: -83.628332 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -116.632316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.632316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.632316 (E_RNA) where: Base-Base interactions energy: -47.340 where: short stacking energy: -37.613 Base-Backbone interact. energy: 0.403 local terms energy: -69.695052 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -105.711165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.711165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.711165 (E_RNA) where: Base-Base interactions energy: -45.278 where: short stacking energy: -36.205 Base-Backbone interact. energy: -0.088 local terms energy: -60.345225 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -9.834 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -95.124169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.124169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.124169 (E_RNA) where: Base-Base interactions energy: -34.996 where: short stacking energy: -30.246 Base-Backbone interact. energy: -0.101 local terms energy: -60.027013 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -82.818982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.818982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.818982 (E_RNA) where: Base-Base interactions energy: -26.539 where: short stacking energy: -23.527 Base-Backbone interact. energy: -0.323 local terms energy: -55.956481 where: bonds (distance) C4'-P energy: -10.072 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -1.389 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: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -90.134784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.134784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.134784 (E_RNA) where: Base-Base interactions energy: -37.584 where: short stacking energy: -31.648 Base-Backbone interact. energy: 0.038 local terms energy: -52.588805 where: bonds (distance) C4'-P energy: -6.692 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -91.714462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.714462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.714462 (E_RNA) where: Base-Base interactions energy: -35.162 where: short stacking energy: -29.293 Base-Backbone interact. energy: 0.773 local terms energy: -57.325590 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -268.990987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.990987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.990987 (E_RNA) where: Base-Base interactions energy: -178.766 where: short stacking energy: -79.484 Base-Backbone interact. energy: 0.903 local terms energy: -91.127997 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -21.930 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -245.536683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.536683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.536683 (E_RNA) where: Base-Base interactions energy: -150.886 where: short stacking energy: -73.143 Base-Backbone interact. energy: -0.116 local terms energy: -94.534340 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -23.341 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: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -236.666004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.666004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.666004 (E_RNA) where: Base-Base interactions energy: -150.856 where: short stacking energy: -70.715 Base-Backbone interact. energy: -0.089 local terms energy: -85.720334 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -20.996 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: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -214.565601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.565601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.565601 (E_RNA) where: Base-Base interactions energy: -132.578 where: short stacking energy: -76.031 Base-Backbone interact. energy: -0.725 local terms energy: -81.262625 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -14.017 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: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -127.972594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.972594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.972594 (E_RNA) where: Base-Base interactions energy: -57.397 where: short stacking energy: -37.391 Base-Backbone interact. energy: -0.362 local terms energy: -70.213503 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -12.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -116.005834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.005834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.005834 (E_RNA) where: Base-Base interactions energy: -56.127 where: short stacking energy: -33.956 Base-Backbone interact. energy: -0.137 local terms energy: -59.741847 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -102.948308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.948308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.948308 (E_RNA) where: Base-Base interactions energy: -41.855 where: short stacking energy: -39.379 Base-Backbone interact. energy: -0.657 local terms energy: -60.436107 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -5.726 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -91.646913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.646913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.646913 (E_RNA) where: Base-Base interactions energy: -28.410 where: short stacking energy: -22.178 Base-Backbone interact. energy: -0.193 local terms energy: -63.044153 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -6.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -101.807403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.807403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.807403 (E_RNA) where: Base-Base interactions energy: -37.942 where: short stacking energy: -26.118 Base-Backbone interact. energy: -0.214 local terms energy: -63.651050 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -3.912 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: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -80.511969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.511969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.511969 (E_RNA) where: Base-Base interactions energy: -35.539 where: short stacking energy: -21.991 Base-Backbone interact. energy: 0.196 local terms energy: -45.168896 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -5.257 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -241.315387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.315387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.315387 (E_RNA) where: Base-Base interactions energy: -154.383 where: short stacking energy: -78.888 Base-Backbone interact. energy: -0.003 local terms energy: -86.928403 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -261.436528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.436528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.436528 (E_RNA) where: Base-Base interactions energy: -173.302 where: short stacking energy: -73.920 Base-Backbone interact. energy: 1.832 local terms energy: -89.966433 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -227.301464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.301464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.301464 (E_RNA) where: Base-Base interactions energy: -140.720 where: short stacking energy: -77.131 Base-Backbone interact. energy: -0.048 local terms energy: -86.533311 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -230.651752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.651752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.651752 (E_RNA) where: Base-Base interactions energy: -149.127 where: short stacking energy: -70.700 Base-Backbone interact. energy: -0.044 local terms energy: -81.480752 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -111.468125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.468125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.468125 (E_RNA) where: Base-Base interactions energy: -44.556 where: short stacking energy: -32.978 Base-Backbone interact. energy: -0.272 local terms energy: -66.639868 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -103.306638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.306638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.306638 (E_RNA) where: Base-Base interactions energy: -45.735 where: short stacking energy: -25.128 Base-Backbone interact. energy: 0.648 local terms energy: -58.220066 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -3.297 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -97.896706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.896706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.896706 (E_RNA) where: Base-Base interactions energy: -48.072 where: short stacking energy: -27.528 Base-Backbone interact. energy: -0.410 local terms energy: -49.414910 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -9.426 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -92.517693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.517693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.517693 (E_RNA) where: Base-Base interactions energy: -32.438 where: short stacking energy: -29.075 Base-Backbone interact. energy: 0.595 local terms energy: -60.675106 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -3.019 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: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -91.444770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.444770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.444770 (E_RNA) where: Base-Base interactions energy: -33.176 where: short stacking energy: -30.818 Base-Backbone interact. energy: -0.220 local terms energy: -58.048125 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -87.250113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.250113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.250113 (E_RNA) where: Base-Base interactions energy: -32.282 where: short stacking energy: -30.397 Base-Backbone interact. energy: -0.638 local terms energy: -54.330658 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -8.996 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -4.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -255.098806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.098806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.098806 (E_RNA) where: Base-Base interactions energy: -163.286 where: short stacking energy: -82.393 Base-Backbone interact. energy: -0.110 local terms energy: -91.703158 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -270.715488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.715488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.715488 (E_RNA) where: Base-Base interactions energy: -180.184 where: short stacking energy: -80.852 Base-Backbone interact. energy: -0.746 local terms energy: -89.785850 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -21.678 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: 175 Temperature: 1.000000 Total energy: -224.192773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.192773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.192773 (E_RNA) where: Base-Base interactions energy: -134.252 where: short stacking energy: -72.215 Base-Backbone interact. energy: -0.001 local terms energy: -89.940711 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -229.686200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.686200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.686200 (E_RNA) where: Base-Base interactions energy: -144.872 where: short stacking energy: -64.182 Base-Backbone interact. energy: -0.731 local terms energy: -84.083760 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -104.873804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.873804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.873804 (E_RNA) where: Base-Base interactions energy: -46.730 where: short stacking energy: -44.341 Base-Backbone interact. energy: -0.067 local terms energy: -58.076260 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -10.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -115.908196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.908196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.908196 (E_RNA) where: Base-Base interactions energy: -50.133 where: short stacking energy: -28.266 Base-Backbone interact. energy: -0.217 local terms energy: -65.557432 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -95.955444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.955444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.955444 (E_RNA) where: Base-Base interactions energy: -49.261 where: short stacking energy: -17.828 Base-Backbone interact. energy: -0.589 local terms energy: -46.104790 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -94.750966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.750966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.750966 (E_RNA) where: Base-Base interactions energy: -37.590 where: short stacking energy: -32.481 Base-Backbone interact. energy: -0.235 local terms energy: -56.926248 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -84.457124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.457124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.457124 (E_RNA) where: Base-Base interactions energy: -29.211 where: short stacking energy: -20.867 Base-Backbone interact. energy: 1.247 local terms energy: -56.492760 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -5.509 tors. eta vs tors. theta energy: -5.889 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -78.205585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.205585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.205585 (E_RNA) where: Base-Base interactions energy: -33.569 where: short stacking energy: -33.569 Base-Backbone interact. energy: 1.008 local terms energy: -45.643982 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -9.542 flat angles C4'-P-C4' energy: -8.798 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -3.348 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: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -266.360826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.360826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.360826 (E_RNA) where: Base-Base interactions energy: -182.522 where: short stacking energy: -74.480 Base-Backbone interact. energy: 0.174 local terms energy: -84.012518 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -244.578027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.578027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.578027 (E_RNA) where: Base-Base interactions energy: -153.330 where: short stacking energy: -84.696 Base-Backbone interact. energy: -0.010 local terms energy: -91.238656 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -224.934650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.934650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.934650 (E_RNA) where: Base-Base interactions energy: -134.126 where: short stacking energy: -74.647 Base-Backbone interact. energy: -0.004 local terms energy: -90.803780 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -18.977 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: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -224.055593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.055593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.055593 (E_RNA) where: Base-Base interactions energy: -141.887 where: short stacking energy: -61.662 Base-Backbone interact. energy: -0.102 local terms energy: -82.066491 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -122.286358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.286358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.286358 (E_RNA) where: Base-Base interactions energy: -67.009 where: short stacking energy: -44.209 Base-Backbone interact. energy: -0.692 local terms energy: -54.584465 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -0.769 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -100.769553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.769553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.769553 (E_RNA) where: Base-Base interactions energy: -37.286 where: short stacking energy: -37.520 Base-Backbone interact. energy: -0.318 local terms energy: -63.164871 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -3.090 tors. eta vs tors. theta energy: -10.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -127.059055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.059055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.059055 (E_RNA) where: Base-Base interactions energy: -66.340 where: short stacking energy: -38.611 Base-Backbone interact. energy: -0.506 local terms energy: -60.212992 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -91.170536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.170536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.170536 (E_RNA) where: Base-Base interactions energy: -41.466 where: short stacking energy: -28.493 Base-Backbone interact. energy: -0.243 local terms energy: -49.461303 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: 0.116 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: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -91.025601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.025601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.025601 (E_RNA) where: Base-Base interactions energy: -38.323 where: short stacking energy: -33.943 Base-Backbone interact. energy: 0.086 local terms energy: -52.788809 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -84.473833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.473833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.473833 (E_RNA) where: Base-Base interactions energy: -26.196 where: short stacking energy: -20.326 Base-Backbone interact. energy: -0.077 local terms energy: -58.200780 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: 3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -266.072939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.072939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.072939 (E_RNA) where: Base-Base interactions energy: -176.086 where: short stacking energy: -77.626 Base-Backbone interact. energy: -1.476 local terms energy: -88.510734 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -246.196737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.196737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.196737 (E_RNA) where: Base-Base interactions energy: -153.368 where: short stacking energy: -76.877 Base-Backbone interact. energy: -0.087 local terms energy: -92.742490 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -26.483 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: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -226.950497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.950497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.950497 (E_RNA) where: Base-Base interactions energy: -135.181 where: short stacking energy: -79.596 Base-Backbone interact. energy: -0.589 local terms energy: -91.180664 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -227.036427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.036427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.036427 (E_RNA) where: Base-Base interactions energy: -140.985 where: short stacking energy: -74.005 Base-Backbone interact. energy: -0.214 local terms energy: -85.837834 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -179.508551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.508551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.508551 (E_RNA) where: Base-Base interactions energy: -114.827 where: short stacking energy: -51.540 Base-Backbone interact. energy: -0.100 local terms energy: -64.581904 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -8.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -112.330723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.330723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.330723 (E_RNA) where: Base-Base interactions energy: -36.608 where: short stacking energy: -31.904 Base-Backbone interact. energy: -0.226 local terms energy: -75.496880 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -5.047 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -99.781465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.781465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.781465 (E_RNA) where: Base-Base interactions energy: -34.804 where: short stacking energy: -27.015 Base-Backbone interact. energy: -0.145 local terms energy: -64.832775 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -95.946949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.946949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.946949 (E_RNA) where: Base-Base interactions energy: -35.988 where: short stacking energy: -23.468 Base-Backbone interact. energy: -0.281 local terms energy: -59.678019 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: 0.250 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: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -86.063616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.063616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.063616 (E_RNA) where: Base-Base interactions energy: -31.503 where: short stacking energy: -24.686 Base-Backbone interact. energy: -0.415 local terms energy: -54.146485 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -9.307 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -81.700673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.700673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.700673 (E_RNA) where: Base-Base interactions energy: -28.757 where: short stacking energy: -26.884 Base-Backbone interact. energy: 0.716 local terms energy: -53.660003 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: 0.114 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -265.702908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.702908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.702908 (E_RNA) where: Base-Base interactions energy: -180.653 where: short stacking energy: -79.286 Base-Backbone interact. energy: 2.311 local terms energy: -87.361275 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -239.240985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.240985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.240985 (E_RNA) where: Base-Base interactions energy: -145.391 where: short stacking energy: -76.817 Base-Backbone interact. energy: -2.037 local terms energy: -91.812954 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -25.546 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: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -228.319237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.319237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.319237 (E_RNA) where: Base-Base interactions energy: -150.453 where: short stacking energy: -72.296 Base-Backbone interact. energy: -0.019 local terms energy: -77.846582 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -209.570427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.570427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.570427 (E_RNA) where: Base-Base interactions energy: -127.079 where: short stacking energy: -69.136 Base-Backbone interact. energy: -0.147 local terms energy: -82.344357 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -180.900545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.900545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.900545 (E_RNA) where: Base-Base interactions energy: -103.919 where: short stacking energy: -56.407 Base-Backbone interact. energy: -0.023 local terms energy: -76.958997 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -13.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -121.955791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.955791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.955791 (E_RNA) where: Base-Base interactions energy: -65.709 where: short stacking energy: -38.797 Base-Backbone interact. energy: -0.715 local terms energy: -55.531320 where: bonds (distance) C4'-P energy: -10.938 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -3.200 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -106.655037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.655037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.655037 (E_RNA) where: Base-Base interactions energy: -44.496 where: short stacking energy: -32.586 Base-Backbone interact. energy: -0.212 local terms energy: -61.947161 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -6.566 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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -98.150152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.150152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.150152 (E_RNA) where: Base-Base interactions energy: -38.875 where: short stacking energy: -34.948 Base-Backbone interact. energy: -0.027 local terms energy: -59.247949 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -10.454 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -90.625899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.625899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.625899 (E_RNA) where: Base-Base interactions energy: -32.440 where: short stacking energy: -27.008 Base-Backbone interact. energy: 0.547 local terms energy: -58.733016 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -1.459 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: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -80.671326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.671326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.671326 (E_RNA) where: Base-Base interactions energy: -20.041 where: short stacking energy: -19.208 Base-Backbone interact. energy: -0.137 local terms energy: -60.493306 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -262.905357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.905357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.905357 (E_RNA) where: Base-Base interactions energy: -170.427 where: short stacking energy: -75.307 Base-Backbone interact. energy: -0.987 local terms energy: -91.491576 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -231.988379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.988379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.988379 (E_RNA) where: Base-Base interactions energy: -146.042 where: short stacking energy: -67.345 Base-Backbone interact. energy: -0.278 local terms energy: -85.668731 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -239.430010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.430010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.430010 (E_RNA) where: Base-Base interactions energy: -146.573 where: short stacking energy: -73.446 Base-Backbone interact. energy: -1.181 local terms energy: -91.675338 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -188.575512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.575512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.575512 (E_RNA) where: Base-Base interactions energy: -105.393 where: short stacking energy: -56.309 Base-Backbone interact. energy: -0.072 local terms energy: -83.110535 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -12.281 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: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -198.709015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.709015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.709015 (E_RNA) where: Base-Base interactions energy: -122.102 where: short stacking energy: -54.425 Base-Backbone interact. energy: -0.173 local terms energy: -76.434107 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -17.555 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: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -103.333301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.333301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.333301 (E_RNA) where: Base-Base interactions energy: -56.519 where: short stacking energy: -26.151 Base-Backbone interact. energy: 2.660 local terms energy: -49.474978 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -4.837 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: 0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -100.011816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.011816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.011816 (E_RNA) where: Base-Base interactions energy: -41.278 where: short stacking energy: -36.844 Base-Backbone interact. energy: 1.149 local terms energy: -59.883033 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -99.932298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.932298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.932298 (E_RNA) where: Base-Base interactions energy: -40.494 where: short stacking energy: -35.820 Base-Backbone interact. energy: -0.129 local terms energy: -59.309926 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -1.583 tors. eta vs tors. theta energy: -6.225 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: 179 Temperature: 1.300000 Total energy: -83.165014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.165014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.165014 (E_RNA) where: Base-Base interactions energy: -38.895 where: short stacking energy: -33.496 Base-Backbone interact. energy: 1.568 local terms energy: -45.838539 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -2.602 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: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -78.373325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.373325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.373325 (E_RNA) where: Base-Base interactions energy: -21.494 where: short stacking energy: -21.386 Base-Backbone interact. energy: -1.125 local terms energy: -55.754341 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -270.586228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.586228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.586228 (E_RNA) where: Base-Base interactions energy: -175.574 where: short stacking energy: -68.342 Base-Backbone interact. energy: -1.265 local terms energy: -93.747022 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -24.403 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: 180 Temperature: 0.950000 Total energy: -221.823078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.823078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.823078 (E_RNA) where: Base-Base interactions energy: -144.750 where: short stacking energy: -59.537 Base-Backbone interact. energy: -0.250 local terms energy: -76.822530 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -248.828412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.828412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.828412 (E_RNA) where: Base-Base interactions energy: -162.133 where: short stacking energy: -78.569 Base-Backbone interact. energy: -0.001 local terms energy: -86.695224 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -201.126251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.126251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.126251 (E_RNA) where: Base-Base interactions energy: -118.651 where: short stacking energy: -61.612 Base-Backbone interact. energy: -0.196 local terms energy: -82.279032 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -199.768709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.768709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.768709 (E_RNA) where: Base-Base interactions energy: -121.327 where: short stacking energy: -67.495 Base-Backbone interact. energy: -0.014 local terms energy: -78.427386 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -114.551506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.551506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.551506 (E_RNA) where: Base-Base interactions energy: -54.244 where: short stacking energy: -51.575 Base-Backbone interact. energy: -0.187 local terms energy: -60.120103 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -97.985344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.985344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.985344 (E_RNA) where: Base-Base interactions energy: -32.000 where: short stacking energy: -28.804 Base-Backbone interact. energy: -1.316 local terms energy: -64.668593 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -9.425 flat angles P-C4'-P energy: -13.843 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -104.120341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.120341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.120341 (E_RNA) where: Base-Base interactions energy: -57.476 where: short stacking energy: -23.160 Base-Backbone interact. energy: -0.382 local terms energy: -46.261712 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -6.561 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -92.612104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.612104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.612104 (E_RNA) where: Base-Base interactions energy: -34.847 where: short stacking energy: -26.414 Base-Backbone interact. energy: 0.238 local terms energy: -58.002168 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -85.400137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.400137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.400137 (E_RNA) where: Base-Base interactions energy: -32.994 where: short stacking energy: -17.137 Base-Backbone interact. energy: -0.223 local terms energy: -52.183065 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -3.363 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: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -267.045245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.045245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.045245 (E_RNA) where: Base-Base interactions energy: -173.574 where: short stacking energy: -65.297 Base-Backbone interact. energy: -2.420 local terms energy: -91.051422 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -245.711281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.711281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.711281 (E_RNA) where: Base-Base interactions energy: -157.907 where: short stacking energy: -77.205 Base-Backbone interact. energy: -0.019 local terms energy: -87.786124 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -23.639 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -223.943173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.943173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.943173 (E_RNA) where: Base-Base interactions energy: -141.059 where: short stacking energy: -57.025 Base-Backbone interact. energy: -0.474 local terms energy: -82.410202 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -23.209 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -230.357266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.357266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.357266 (E_RNA) where: Base-Base interactions energy: -136.519 where: short stacking energy: -78.502 Base-Backbone interact. energy: -0.002 local terms energy: -93.836242 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -181.988728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.988728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.988728 (E_RNA) where: Base-Base interactions energy: -109.668 where: short stacking energy: -61.535 Base-Backbone interact. energy: -0.191 local terms energy: -72.130472 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -105.545036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.545036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.545036 (E_RNA) where: Base-Base interactions energy: -44.415 where: short stacking energy: -44.415 Base-Backbone interact. energy: 0.355 local terms energy: -61.484759 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -11.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -100.670991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.670991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.670991 (E_RNA) where: Base-Base interactions energy: -40.432 where: short stacking energy: -38.940 Base-Backbone interact. energy: -0.083 local terms energy: -60.155594 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -103.816366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.816366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.816366 (E_RNA) where: Base-Base interactions energy: -40.589 where: short stacking energy: -40.589 Base-Backbone interact. energy: -0.400 local terms energy: -62.826693 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -90.591376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.591376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.591376 (E_RNA) where: Base-Base interactions energy: -34.268 where: short stacking energy: -26.394 Base-Backbone interact. energy: 2.323 local terms energy: -58.647174 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -2.016 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: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -93.847094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.847094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847094 (E_RNA) where: Base-Base interactions energy: -38.814 where: short stacking energy: -30.309 Base-Backbone interact. energy: -0.257 local terms energy: -54.776236 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -251.866239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.866239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.866239 (E_RNA) where: Base-Base interactions energy: -162.537 where: short stacking energy: -79.425 Base-Backbone interact. energy: -0.015 local terms energy: -89.314239 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -257.508116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.508116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.508116 (E_RNA) where: Base-Base interactions energy: -167.032 where: short stacking energy: -74.664 Base-Backbone interact. energy: -1.179 local terms energy: -89.297508 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -249.854826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.854826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.854826 (E_RNA) where: Base-Base interactions energy: -163.018 where: short stacking energy: -80.425 Base-Backbone interact. energy: -0.009 local terms energy: -86.827133 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -222.278898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.278898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.278898 (E_RNA) where: Base-Base interactions energy: -139.233 where: short stacking energy: -79.883 Base-Backbone interact. energy: -0.025 local terms energy: -83.020740 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -27.080 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: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -192.933480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.933480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.933480 (E_RNA) where: Base-Base interactions energy: -115.726 where: short stacking energy: -55.782 Base-Backbone interact. energy: -0.131 local terms energy: -77.076952 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -18.729 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: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -115.675374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.675374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.675374 (E_RNA) where: Base-Base interactions energy: -48.325 where: short stacking energy: -41.443 Base-Backbone interact. energy: 0.437 local terms energy: -67.787311 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -9.856 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -9.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -102.209228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.209228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.209228 (E_RNA) where: Base-Base interactions energy: -40.980 where: short stacking energy: -29.088 Base-Backbone interact. energy: -0.301 local terms energy: -60.927849 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -87.542466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.542466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.542466 (E_RNA) where: Base-Base interactions energy: -30.434 where: short stacking energy: -27.456 Base-Backbone interact. energy: -1.057 local terms energy: -56.051856 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -91.368696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.368696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.368696 (E_RNA) where: Base-Base interactions energy: -26.426 where: short stacking energy: -26.426 Base-Backbone interact. energy: -0.559 local terms energy: -64.384216 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -91.760305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.760305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.760305 (E_RNA) where: Base-Base interactions energy: -42.414 where: short stacking energy: -22.613 Base-Backbone interact. energy: 1.456 local terms energy: -50.801920 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -8.560 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -247.527851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.527851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.527851 (E_RNA) where: Base-Base interactions energy: -155.463 where: short stacking energy: -71.038 Base-Backbone interact. energy: -0.416 local terms energy: -91.649360 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -234.989560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.989560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.989560 (E_RNA) where: Base-Base interactions energy: -142.785 where: short stacking energy: -68.826 Base-Backbone interact. energy: -1.567 local terms energy: -90.637917 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -259.525555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.525555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.525555 (E_RNA) where: Base-Base interactions energy: -171.880 where: short stacking energy: -74.780 Base-Backbone interact. energy: -0.840 local terms energy: -86.805542 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -218.215503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.215503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.215503 (E_RNA) where: Base-Base interactions energy: -144.318 where: short stacking energy: -73.368 Base-Backbone interact. energy: -0.098 local terms energy: -73.799196 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -8.543 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -8.698 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -183.989730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.989730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.989730 (E_RNA) where: Base-Base interactions energy: -106.975 where: short stacking energy: -50.624 Base-Backbone interact. energy: -0.147 local terms energy: -76.868154 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -13.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -111.668399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.668399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.668399 (E_RNA) where: Base-Base interactions energy: -40.056 where: short stacking energy: -38.566 Base-Backbone interact. energy: -0.143 local terms energy: -71.469107 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -103.517169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.517169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.517169 (E_RNA) where: Base-Base interactions energy: -40.623 where: short stacking energy: -20.013 Base-Backbone interact. energy: -0.330 local terms energy: -62.564697 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -98.887927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.887927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.887927 (E_RNA) where: Base-Base interactions energy: -41.778 where: short stacking energy: -41.778 Base-Backbone interact. energy: -0.010 local terms energy: -57.100216 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -93.341638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.341638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.341638 (E_RNA) where: Base-Base interactions energy: -38.284 where: short stacking energy: -29.582 Base-Backbone interact. energy: 2.522 local terms energy: -57.579538 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -77.658058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.658058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.658058 (E_RNA) where: Base-Base interactions energy: -16.672 where: short stacking energy: -16.817 Base-Backbone interact. energy: -0.246 local terms energy: -60.739553 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -255.090138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.090138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.090138 (E_RNA) where: Base-Base interactions energy: -158.484 where: short stacking energy: -82.969 Base-Backbone interact. energy: -0.001 local terms energy: -96.604891 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -248.617859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.617859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.617859 (E_RNA) where: Base-Base interactions energy: -163.195 where: short stacking energy: -69.438 Base-Backbone interact. energy: -0.136 local terms energy: -85.287740 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -19.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -251.309337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.309337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.309337 (E_RNA) where: Base-Base interactions energy: -163.695 where: short stacking energy: -68.428 Base-Backbone interact. energy: -0.949 local terms energy: -86.664842 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -208.869773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.869773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.869773 (E_RNA) where: Base-Base interactions energy: -121.546 where: short stacking energy: -69.029 Base-Backbone interact. energy: -0.049 local terms energy: -87.275240 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -184.118504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.118504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.118504 (E_RNA) where: Base-Base interactions energy: -108.527 where: short stacking energy: -56.562 Base-Backbone interact. energy: 1.189 local terms energy: -76.780766 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -112.695242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.695242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.695242 (E_RNA) where: Base-Base interactions energy: -47.595 where: short stacking energy: -35.353 Base-Backbone interact. energy: -0.045 local terms energy: -65.055068 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -8.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -100.420277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.420277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.420277 (E_RNA) where: Base-Base interactions energy: -49.495 where: short stacking energy: -36.034 Base-Backbone interact. energy: -0.105 local terms energy: -50.820289 where: bonds (distance) C4'-P energy: -8.852 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -6.125 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: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -110.216973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.216973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.216973 (E_RNA) where: Base-Base interactions energy: -46.215 where: short stacking energy: -33.335 Base-Backbone interact. energy: -0.105 local terms energy: -63.896495 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -10.704 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -91.731439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.731439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.731439 (E_RNA) where: Base-Base interactions energy: -43.234 where: short stacking energy: -27.883 Base-Backbone interact. energy: -0.057 local terms energy: -48.440048 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -10.225 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -101.570638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.570638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.570638 (E_RNA) where: Base-Base interactions energy: -46.010 where: short stacking energy: -37.998 Base-Backbone interact. energy: -0.158 local terms energy: -55.402607 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -248.028667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.028667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.028667 (E_RNA) where: Base-Base interactions energy: -152.218 where: short stacking energy: -82.568 Base-Backbone interact. energy: -0.005 local terms energy: -95.805461 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -26.978 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: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -251.909503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.909503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.909503 (E_RNA) where: Base-Base interactions energy: -166.098 where: short stacking energy: -67.836 Base-Backbone interact. energy: -0.823 local terms energy: -84.988391 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -16.449 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -236.565468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.565468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.565468 (E_RNA) where: Base-Base interactions energy: -151.995 where: short stacking energy: -71.765 Base-Backbone interact. energy: -0.005 local terms energy: -84.565287 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -193.897166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.897166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.897166 (E_RNA) where: Base-Base interactions energy: -112.679 where: short stacking energy: -56.745 Base-Backbone interact. energy: -0.097 local terms energy: -81.121615 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -208.569033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.569033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.569033 (E_RNA) where: Base-Base interactions energy: -121.110 where: short stacking energy: -69.498 Base-Backbone interact. energy: -0.031 local terms energy: -87.428190 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -115.624178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.624178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.624178 (E_RNA) where: Base-Base interactions energy: -56.710 where: short stacking energy: -28.166 Base-Backbone interact. energy: -0.872 local terms energy: -58.042170 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -103.336900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.336900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.336900 (E_RNA) where: Base-Base interactions energy: -38.442 where: short stacking energy: -31.336 Base-Backbone interact. energy: -0.116 local terms energy: -64.779034 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -96.147281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.147281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.147281 (E_RNA) where: Base-Base interactions energy: -40.742 where: short stacking energy: -36.072 Base-Backbone interact. energy: -0.524 local terms energy: -54.881565 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -1.297 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: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -88.632238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.632238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.632238 (E_RNA) where: Base-Base interactions energy: -36.672 where: short stacking energy: -27.038 Base-Backbone interact. energy: -0.373 local terms energy: -51.586574 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -10.118 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: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -85.345594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.345594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.345594 (E_RNA) where: Base-Base interactions energy: -31.605 where: short stacking energy: -24.383 Base-Backbone interact. energy: -0.235 local terms energy: -53.505181 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -3.376 tors. eta vs tors. theta energy: -3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -253.556757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.556757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.556757 (E_RNA) where: Base-Base interactions energy: -157.393 where: short stacking energy: -83.214 Base-Backbone interact. energy: -0.002 local terms energy: -96.161718 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -259.104099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.104099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.104099 (E_RNA) where: Base-Base interactions energy: -174.159 where: short stacking energy: -74.906 Base-Backbone interact. energy: -0.264 local terms energy: -84.680913 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -245.476803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.476803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.476803 (E_RNA) where: Base-Base interactions energy: -156.307 where: short stacking energy: -79.451 Base-Backbone interact. energy: -0.015 local terms energy: -89.154968 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -27.358 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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -181.926141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.926141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.926141 (E_RNA) where: Base-Base interactions energy: -117.607 where: short stacking energy: -51.900 Base-Backbone interact. energy: -1.021 local terms energy: -63.298568 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -4.668 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -203.659877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.659877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.659877 (E_RNA) where: Base-Base interactions energy: -124.931 where: short stacking energy: -71.618 Base-Backbone interact. energy: -0.030 local terms energy: -78.698059 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -20.508 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -106.786434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.786434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.786434 (E_RNA) where: Base-Base interactions energy: -44.345 where: short stacking energy: -36.576 Base-Backbone interact. energy: -0.064 local terms energy: -62.377224 where: bonds (distance) C4'-P energy: -10.706 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -95.065718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.065718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.065718 (E_RNA) where: Base-Base interactions energy: -39.351 where: short stacking energy: -23.367 Base-Backbone interact. energy: 0.172 local terms energy: -55.886518 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -98.946862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.946862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.946862 (E_RNA) where: Base-Base interactions energy: -38.292 where: short stacking energy: -35.918 Base-Backbone interact. energy: -0.057 local terms energy: -60.598041 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -5.477 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -89.736504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.736504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.736504 (E_RNA) where: Base-Base interactions energy: -26.310 where: short stacking energy: -20.600 Base-Backbone interact. energy: 1.121 local terms energy: -64.548186 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -76.351191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.351191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.351191 (E_RNA) where: Base-Base interactions energy: -27.502 where: short stacking energy: -28.208 Base-Backbone interact. energy: -0.373 local terms energy: -48.475923 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: 0.019 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: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -253.256293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.256293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.256293 (E_RNA) where: Base-Base interactions energy: -167.571 where: short stacking energy: -64.809 Base-Backbone interact. energy: -0.266 local terms energy: -85.419740 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -264.165441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.165441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.165441 (E_RNA) where: Base-Base interactions energy: -172.811 where: short stacking energy: -75.791 Base-Backbone interact. energy: -0.264 local terms energy: -91.090246 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -21.214 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: 187 Temperature: 1.000000 Total energy: -242.296813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.296813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.296813 (E_RNA) where: Base-Base interactions energy: -154.205 where: short stacking energy: -77.460 Base-Backbone interact. energy: -0.001 local terms energy: -88.090883 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -210.391036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.391036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.391036 (E_RNA) where: Base-Base interactions energy: -120.498 where: short stacking energy: -71.005 Base-Backbone interact. energy: -0.009 local terms energy: -89.883726 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -192.025102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.025102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.025102 (E_RNA) where: Base-Base interactions energy: -121.469 where: short stacking energy: -58.942 Base-Backbone interact. energy: -0.087 local terms energy: -70.469842 where: bonds (distance) C4'-P energy: -7.238 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -114.010589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.010589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.010589 (E_RNA) where: Base-Base interactions energy: -44.307 where: short stacking energy: -44.307 Base-Backbone interact. energy: -0.068 local terms energy: -69.635338 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -101.283791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.283791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.283791 (E_RNA) where: Base-Base interactions energy: -38.757 where: short stacking energy: -38.314 Base-Backbone interact. energy: -0.144 local terms energy: -62.382671 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -106.029986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.029986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.029986 (E_RNA) where: Base-Base interactions energy: -42.533 where: short stacking energy: -26.748 Base-Backbone interact. energy: -0.205 local terms energy: -63.292865 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -13.609 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: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -87.886577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.886577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.886577 (E_RNA) where: Base-Base interactions energy: -28.916 where: short stacking energy: -26.287 Base-Backbone interact. energy: -0.070 local terms energy: -58.900601 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: 1.351 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: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -96.672098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.672098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.672098 (E_RNA) where: Base-Base interactions energy: -45.826 where: short stacking energy: -23.310 Base-Backbone interact. energy: -0.912 local terms energy: -49.933997 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -4.781 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: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -260.223170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.223170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.223170 (E_RNA) where: Base-Base interactions energy: -168.750 where: short stacking energy: -72.157 Base-Backbone interact. energy: -0.686 local terms energy: -90.787520 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -245.714781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.714781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.714781 (E_RNA) where: Base-Base interactions energy: -156.403 where: short stacking energy: -88.809 Base-Backbone interact. energy: -0.024 local terms energy: -89.287523 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -28.271 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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -234.361413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.361413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.361413 (E_RNA) where: Base-Base interactions energy: -149.662 where: short stacking energy: -77.166 Base-Backbone interact. energy: -0.012 local terms energy: -84.687581 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -11.164 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -215.842773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.842773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.842773 (E_RNA) where: Base-Base interactions energy: -127.608 where: short stacking energy: -66.620 Base-Backbone interact. energy: -0.011 local terms energy: -88.223521 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -191.360895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.360895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.360895 (E_RNA) where: Base-Base interactions energy: -123.764 where: short stacking energy: -46.296 Base-Backbone interact. energy: -0.007 local terms energy: -67.589535 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -99.428996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.428996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.428996 (E_RNA) where: Base-Base interactions energy: -39.246 where: short stacking energy: -25.915 Base-Backbone interact. energy: -0.363 local terms energy: -59.819805 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -111.455878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.455878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.455878 (E_RNA) where: Base-Base interactions energy: -45.423 where: short stacking energy: -33.772 Base-Backbone interact. energy: 0.397 local terms energy: -66.429326 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -10.098 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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -98.846242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.846242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.846242 (E_RNA) where: Base-Base interactions energy: -34.717 where: short stacking energy: -31.405 Base-Backbone interact. energy: 1.553 local terms energy: -65.682236 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -95.857422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.857422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.857422 (E_RNA) where: Base-Base interactions energy: -44.977 where: short stacking energy: -21.556 Base-Backbone interact. energy: -0.341 local terms energy: -50.539560 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -7.485 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: 3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -81.652157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.652157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.652157 (E_RNA) where: Base-Base interactions energy: -33.117 where: short stacking energy: -18.235 Base-Backbone interact. energy: -0.464 local terms energy: -48.070768 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -8.919 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: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -265.444084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.444084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.444084 (E_RNA) where: Base-Base interactions energy: -180.859 where: short stacking energy: -73.144 Base-Backbone interact. energy: -0.745 local terms energy: -83.840847 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -248.450160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.450160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.450160 (E_RNA) where: Base-Base interactions energy: -159.224 where: short stacking energy: -78.877 Base-Backbone interact. energy: -0.002 local terms energy: -89.224417 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -241.975443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.975443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.975443 (E_RNA) where: Base-Base interactions energy: -160.033 where: short stacking energy: -78.929 Base-Backbone interact. energy: -0.068 local terms energy: -81.873790 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -217.598634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.598634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.598634 (E_RNA) where: Base-Base interactions energy: -135.356 where: short stacking energy: -67.105 Base-Backbone interact. energy: -0.057 local terms energy: -82.185138 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -189.340837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.340837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.340837 (E_RNA) where: Base-Base interactions energy: -115.572 where: short stacking energy: -50.483 Base-Backbone interact. energy: -0.256 local terms energy: -73.512966 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -131.089612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.089612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.089612 (E_RNA) where: Base-Base interactions energy: -62.630 where: short stacking energy: -42.707 Base-Backbone interact. energy: -0.009 local terms energy: -68.451064 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -12.827 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: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -103.327131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.327131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.327131 (E_RNA) where: Base-Base interactions energy: -47.023 where: short stacking energy: -21.784 Base-Backbone interact. energy: 2.070 local terms energy: -58.374267 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -95.748109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.748109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.748109 (E_RNA) where: Base-Base interactions energy: -40.831 where: short stacking energy: -13.489 Base-Backbone interact. energy: 0.068 local terms energy: -54.984895 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: 0.019 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -88.332517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.332517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.332517 (E_RNA) where: Base-Base interactions energy: -34.769 where: short stacking energy: -23.396 Base-Backbone interact. energy: -0.361 local terms energy: -53.202364 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -74.177285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.177285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.177285 (E_RNA) where: Base-Base interactions energy: -19.502 where: short stacking energy: -19.502 Base-Backbone interact. energy: -0.364 local terms energy: -54.310946 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: 1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -264.090979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.090979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.090979 (E_RNA) where: Base-Base interactions energy: -174.374 where: short stacking energy: -74.507 Base-Backbone interact. energy: -0.280 local terms energy: -89.436482 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -241.484343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.484343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.484343 (E_RNA) where: Base-Base interactions energy: -145.959 where: short stacking energy: -78.400 Base-Backbone interact. energy: -0.020 local terms energy: -95.506010 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -226.454693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.454693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.454693 (E_RNA) where: Base-Base interactions energy: -137.969 where: short stacking energy: -64.460 Base-Backbone interact. energy: -0.237 local terms energy: -88.248108 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -22.069 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: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -219.729386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.729386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.729386 (E_RNA) where: Base-Base interactions energy: -138.399 where: short stacking energy: -76.908 Base-Backbone interact. energy: 0.043 local terms energy: -81.372997 where: bonds (distance) C4'-P energy: -9.195 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -116.546997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.546997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.546997 (E_RNA) where: Base-Base interactions energy: -55.615 where: short stacking energy: -45.826 Base-Backbone interact. energy: -0.004 local terms energy: -60.928489 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -193.694178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.694178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.694178 (E_RNA) where: Base-Base interactions energy: -117.726 where: short stacking energy: -52.781 Base-Backbone interact. energy: 0.137 local terms energy: -76.104619 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -103.435436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.435436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.435436 (E_RNA) where: Base-Base interactions energy: -39.283 where: short stacking energy: -22.989 Base-Backbone interact. energy: -2.772 local terms energy: -61.380128 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -107.295654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.295654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.295654 (E_RNA) where: Base-Base interactions energy: -51.606 where: short stacking energy: -28.574 Base-Backbone interact. energy: -1.033 local terms energy: -54.657206 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -95.274003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.274003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.274003 (E_RNA) where: Base-Base interactions energy: -34.739 where: short stacking energy: -28.480 Base-Backbone interact. energy: -0.277 local terms energy: -60.257929 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -4.132 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: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -79.055763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.055763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.055763 (E_RNA) where: Base-Base interactions energy: -26.049 where: short stacking energy: -22.426 Base-Backbone interact. energy: -0.118 local terms energy: -52.889502 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -3.395 tors. eta vs tors. theta energy: -2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -269.086909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.086909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.086909 (E_RNA) where: Base-Base interactions energy: -190.793 where: short stacking energy: -61.035 Base-Backbone interact. energy: -1.053 local terms energy: -77.240320 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -245.560557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.560557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.560557 (E_RNA) where: Base-Base interactions energy: -151.720 where: short stacking energy: -81.688 Base-Backbone interact. energy: -0.611 local terms energy: -93.229986 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -244.054409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.054409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.054409 (E_RNA) where: Base-Base interactions energy: -151.505 where: short stacking energy: -76.016 Base-Backbone interact. energy: -0.050 local terms energy: -92.499454 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -227.236084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.236084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.236084 (E_RNA) where: Base-Base interactions energy: -140.424 where: short stacking energy: -69.910 Base-Backbone interact. energy: -0.006 local terms energy: -86.805955 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -121.216427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.216427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.216427 (E_RNA) where: Base-Base interactions energy: -59.182 where: short stacking energy: -31.396 Base-Backbone interact. energy: -0.615 local terms energy: -61.419836 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: 0.177 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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -120.317674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.317674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.317674 (E_RNA) where: Base-Base interactions energy: -56.198 where: short stacking energy: -45.827 Base-Backbone interact. energy: -0.050 local terms energy: -64.069427 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -7.546 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -174.084785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.084785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.084785 (E_RNA) where: Base-Base interactions energy: -92.876 where: short stacking energy: -48.244 Base-Backbone interact. energy: -0.104 local terms energy: -81.104755 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -113.642171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.642171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.642171 (E_RNA) where: Base-Base interactions energy: -53.584 where: short stacking energy: -33.030 Base-Backbone interact. energy: 0.127 local terms energy: -60.185332 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -82.844542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.844542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.844542 (E_RNA) where: Base-Base interactions energy: -33.835 where: short stacking energy: -33.835 Base-Backbone interact. energy: -0.244 local terms energy: -48.765418 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -7.245 flat angles P-C4'-P energy: -1.182 tors. eta vs tors. theta energy: -6.842 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: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -80.559729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.559729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.559729 (E_RNA) where: Base-Base interactions energy: -30.172 where: short stacking energy: -17.331 Base-Backbone interact. energy: -0.624 local terms energy: -49.763831 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -1.322 tors. eta vs tors. theta energy: 3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -263.880856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.880856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.880856 (E_RNA) where: Base-Base interactions energy: -173.962 where: short stacking energy: -71.837 Base-Backbone interact. energy: -0.633 local terms energy: -89.285761 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -22.612 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: 192 Temperature: 0.950000 Total energy: -246.536840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.536840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.536840 (E_RNA) where: Base-Base interactions energy: -150.501 where: short stacking energy: -75.968 Base-Backbone interact. energy: -0.041 local terms energy: -95.994672 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -24.417 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: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -218.730458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.730458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.730458 (E_RNA) where: Base-Base interactions energy: -127.585 where: short stacking energy: -66.692 Base-Backbone interact. energy: -0.180 local terms energy: -90.965345 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -236.953857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.953857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.953857 (E_RNA) where: Base-Base interactions energy: -150.667 where: short stacking energy: -69.256 Base-Backbone interact. energy: -0.182 local terms energy: -86.105109 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -122.186439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.186439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.186439 (E_RNA) where: Base-Base interactions energy: -49.107 where: short stacking energy: -29.956 Base-Backbone interact. energy: -1.427 local terms energy: -71.651966 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -111.576776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.576776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.576776 (E_RNA) where: Base-Base interactions energy: -49.796 where: short stacking energy: -49.796 Base-Backbone interact. energy: 1.398 local terms energy: -63.178936 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -12.544 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: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -185.553010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.553010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.553010 (E_RNA) where: Base-Base interactions energy: -112.236 where: short stacking energy: -60.748 Base-Backbone interact. energy: -0.122 local terms energy: -73.195039 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -107.628936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.628936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.628936 (E_RNA) where: Base-Base interactions energy: -35.762 where: short stacking energy: -28.374 Base-Backbone interact. energy: -0.043 local terms energy: -71.823574 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -6.691 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: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -84.573738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.573738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.573738 (E_RNA) where: Base-Base interactions energy: -42.377 where: short stacking energy: -32.397 Base-Backbone interact. energy: -0.335 local terms energy: -41.860898 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -6.906 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: 0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -77.577090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.577090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.577090 (E_RNA) where: Base-Base interactions energy: -28.982 where: short stacking energy: -20.774 Base-Backbone interact. energy: -0.717 local terms energy: -47.878841 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: 6.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -266.609242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.609242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.609242 (E_RNA) where: Base-Base interactions energy: -175.407 where: short stacking energy: -70.481 Base-Backbone interact. energy: -1.358 local terms energy: -89.844192 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -20.507 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: 193 Temperature: 0.950000 Total energy: -253.227088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.227088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.227088 (E_RNA) where: Base-Base interactions energy: -158.198 where: short stacking energy: -82.624 Base-Backbone interact. energy: -0.029 local terms energy: -95.000449 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -214.268868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.268868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.268868 (E_RNA) where: Base-Base interactions energy: -124.458 where: short stacking energy: -70.883 Base-Backbone interact. energy: -0.109 local terms energy: -89.701901 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -229.229386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.229386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.229386 (E_RNA) where: Base-Base interactions energy: -142.938 where: short stacking energy: -77.831 Base-Backbone interact. energy: -0.209 local terms energy: -86.082715 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -139.154390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.154390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.154390 (E_RNA) where: Base-Base interactions energy: -72.802 where: short stacking energy: -40.804 Base-Backbone interact. energy: 1.090 local terms energy: -67.442224 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -180.002607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.002607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.002607 (E_RNA) where: Base-Base interactions energy: -105.702 where: short stacking energy: -43.657 Base-Backbone interact. energy: -0.548 local terms energy: -73.752956 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -93.597083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.597083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.597083 (E_RNA) where: Base-Base interactions energy: -25.677 where: short stacking energy: -25.677 Base-Backbone interact. energy: -0.684 local terms energy: -67.236174 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -4.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -91.093071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.093071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.093071 (E_RNA) where: Base-Base interactions energy: -34.510 where: short stacking energy: -28.005 Base-Backbone interact. energy: -0.034 local terms energy: -56.548826 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -92.436056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.436056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.436056 (E_RNA) where: Base-Base interactions energy: -30.499 where: short stacking energy: -16.934 Base-Backbone interact. energy: -1.255 local terms energy: -60.682843 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: 2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -87.485686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.485686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.485686 (E_RNA) where: Base-Base interactions energy: -32.247 where: short stacking energy: -21.653 Base-Backbone interact. energy: -0.499 local terms energy: -54.740604 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -9.917 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -1.707 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: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -241.682215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.682215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.682215 (E_RNA) where: Base-Base interactions energy: -149.187 where: short stacking energy: -78.792 Base-Backbone interact. energy: -0.014 local terms energy: -92.481610 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -25.666 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: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -262.592162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.592162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.592162 (E_RNA) where: Base-Base interactions energy: -187.895 where: short stacking energy: -75.209 Base-Backbone interact. energy: -0.572 local terms energy: -74.125138 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -21.404 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: 194 Temperature: 1.000000 Total energy: -229.176595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.176595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.176595 (E_RNA) where: Base-Base interactions energy: -142.613 where: short stacking energy: -64.860 Base-Backbone interact. energy: -0.208 local terms energy: -86.355972 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -209.589776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.589776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.589776 (E_RNA) where: Base-Base interactions energy: -126.125 where: short stacking energy: -68.228 Base-Backbone interact. energy: -0.074 local terms energy: -83.391289 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -182.367486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.367486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.367486 (E_RNA) where: Base-Base interactions energy: -111.805 where: short stacking energy: -49.574 Base-Backbone interact. energy: -0.041 local terms energy: -70.521360 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -10.418 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -13.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -121.229136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.229136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.229136 (E_RNA) where: Base-Base interactions energy: -50.652 where: short stacking energy: -30.646 Base-Backbone interact. energy: 0.257 local terms energy: -70.835009 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -8.178 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: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -97.249617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.249617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.249617 (E_RNA) where: Base-Base interactions energy: -40.812 where: short stacking energy: -39.552 Base-Backbone interact. energy: -0.250 local terms energy: -56.188284 where: bonds (distance) C4'-P energy: -7.853 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -99.200884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.200884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.200884 (E_RNA) where: Base-Base interactions energy: -41.434 where: short stacking energy: -41.434 Base-Backbone interact. energy: -0.133 local terms energy: -57.634000 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -6.458 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -89.683563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.683563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.683563 (E_RNA) where: Base-Base interactions energy: -35.114 where: short stacking energy: -27.233 Base-Backbone interact. energy: -0.024 local terms energy: -54.545770 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -8.649 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -89.683258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.683258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.683258 (E_RNA) where: Base-Base interactions energy: -43.346 where: short stacking energy: -20.143 Base-Backbone interact. energy: 0.042 local terms energy: -46.379655 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: 5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -245.968059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.968059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.968059 (E_RNA) where: Base-Base interactions energy: -157.179 where: short stacking energy: -76.006 Base-Backbone interact. energy: -0.105 local terms energy: -88.684629 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -24.487 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: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -255.350416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.350416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.350416 (E_RNA) where: Base-Base interactions energy: -165.830 where: short stacking energy: -65.447 Base-Backbone interact. energy: -0.112 local terms energy: -89.407642 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -249.524080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.524080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.524080 (E_RNA) where: Base-Base interactions energy: -156.904 where: short stacking energy: -78.466 Base-Backbone interact. energy: -0.064 local terms energy: -92.556218 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -223.004629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.004629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.004629 (E_RNA) where: Base-Base interactions energy: -130.965 where: short stacking energy: -76.806 Base-Backbone interact. energy: 1.195 local terms energy: -93.234518 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -193.738491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.738491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.738491 (E_RNA) where: Base-Base interactions energy: -116.277 where: short stacking energy: -52.661 Base-Backbone interact. energy: -0.177 local terms energy: -77.283860 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -16.379 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: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -102.119825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.119825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.119825 (E_RNA) where: Base-Base interactions energy: -40.006 where: short stacking energy: -34.562 Base-Backbone interact. energy: -0.147 local terms energy: -61.967306 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -97.826794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.826794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.826794 (E_RNA) where: Base-Base interactions energy: -41.784 where: short stacking energy: -38.701 Base-Backbone interact. energy: -0.159 local terms energy: -55.883412 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -9.224 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -100.748965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.748965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.748965 (E_RNA) where: Base-Base interactions energy: -49.789 where: short stacking energy: -36.730 Base-Backbone interact. energy: 0.980 local terms energy: -51.940162 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -84.829386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.829386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.829386 (E_RNA) where: Base-Base interactions energy: -36.539 where: short stacking energy: -26.087 Base-Backbone interact. energy: -0.237 local terms energy: -48.053122 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: 4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -85.047927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.047927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.047927 (E_RNA) where: Base-Base interactions energy: -50.633 where: short stacking energy: -17.932 Base-Backbone interact. energy: -0.534 local terms energy: -33.880862 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: 3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -272.302889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.302889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.302889 (E_RNA) where: Base-Base interactions energy: -180.211 where: short stacking energy: -71.082 Base-Backbone interact. energy: -0.459 local terms energy: -91.632656 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -243.634843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.634843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.634843 (E_RNA) where: Base-Base interactions energy: -158.972 where: short stacking energy: -68.994 Base-Backbone interact. energy: -0.470 local terms energy: -84.193135 where: bonds (distance) C4'-P energy: -9.352 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -227.974026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.974026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.974026 (E_RNA) where: Base-Base interactions energy: -148.380 where: short stacking energy: -70.476 Base-Backbone interact. energy: 1.190 local terms energy: -80.783961 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -207.916756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.916756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.916756 (E_RNA) where: Base-Base interactions energy: -123.640 where: short stacking energy: -67.011 Base-Backbone interact. energy: -0.286 local terms energy: -83.990386 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -192.649919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.649919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.649919 (E_RNA) where: Base-Base interactions energy: -123.900 where: short stacking energy: -59.063 Base-Backbone interact. energy: -0.071 local terms energy: -68.679204 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -10.285 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -15.266 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: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -95.869462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.869462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.869462 (E_RNA) where: Base-Base interactions energy: -34.065 where: short stacking energy: -18.699 Base-Backbone interact. energy: -1.040 local terms energy: -60.764662 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: 3.853 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: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -112.999893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.999893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.999893 (E_RNA) where: Base-Base interactions energy: -49.771 where: short stacking energy: -36.828 Base-Backbone interact. energy: 1.075 local terms energy: -64.304696 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -104.689094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.689094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.689094 (E_RNA) where: Base-Base interactions energy: -39.634 where: short stacking energy: -36.711 Base-Backbone interact. energy: -0.006 local terms energy: -65.049208 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -84.890529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.890529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.890529 (E_RNA) where: Base-Base interactions energy: -24.753 where: short stacking energy: -24.753 Base-Backbone interact. energy: -0.818 local terms energy: -59.319213 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -79.381516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.381516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.381516 (E_RNA) where: Base-Base interactions energy: -20.570 where: short stacking energy: -20.570 Base-Backbone interact. energy: -0.237 local terms energy: -58.574369 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -10.374 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -1.281 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: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -279.716979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.716979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.716979 (E_RNA) where: Base-Base interactions energy: -185.216 where: short stacking energy: -69.212 Base-Backbone interact. energy: -1.419 local terms energy: -93.081919 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -242.353604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.353604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.353604 (E_RNA) where: Base-Base interactions energy: -151.648 where: short stacking energy: -78.777 Base-Backbone interact. energy: -0.488 local terms energy: -90.218125 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -25.101 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: 197 Temperature: 1.000000 Total energy: -237.309185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.309185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.309185 (E_RNA) where: Base-Base interactions energy: -151.729 where: short stacking energy: -75.577 Base-Backbone interact. energy: -0.588 local terms energy: -84.991927 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -11.284 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: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -213.798693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.798693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.798693 (E_RNA) where: Base-Base interactions energy: -127.743 where: short stacking energy: -65.476 Base-Backbone interact. energy: -0.078 local terms energy: -85.977163 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -19.140 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: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -199.300808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.300808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.300808 (E_RNA) where: Base-Base interactions energy: -123.046 where: short stacking energy: -50.569 Base-Backbone interact. energy: -0.377 local terms energy: -75.877742 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -104.777486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.777486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.777486 (E_RNA) where: Base-Base interactions energy: -42.061 where: short stacking energy: -30.094 Base-Backbone interact. energy: -0.707 local terms energy: -62.009478 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -117.517788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.517788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.517788 (E_RNA) where: Base-Base interactions energy: -44.199 where: short stacking energy: -44.199 Base-Backbone interact. energy: 0.454 local terms energy: -73.772947 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -10.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -85.731252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.731252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.731252 (E_RNA) where: Base-Base interactions energy: -35.309 where: short stacking energy: -21.061 Base-Backbone interact. energy: -0.338 local terms energy: -50.084248 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -1.421 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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -84.592196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.592196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.592196 (E_RNA) where: Base-Base interactions energy: -24.294 where: short stacking energy: -24.294 Base-Backbone interact. energy: -0.082 local terms energy: -60.215557 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -82.997530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.997530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.997530 (E_RNA) where: Base-Base interactions energy: -29.675 where: short stacking energy: -25.289 Base-Backbone interact. energy: -0.408 local terms energy: -52.914549 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -8.762 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -264.260156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.260156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.260156 (E_RNA) where: Base-Base interactions energy: -176.996 where: short stacking energy: -68.451 Base-Backbone interact. energy: -0.359 local terms energy: -86.905209 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -19.922 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -256.344262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.344262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.344262 (E_RNA) where: Base-Base interactions energy: -159.087 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.005 local terms energy: -97.251709 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -243.231494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.231494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.231494 (E_RNA) where: Base-Base interactions energy: -151.581 where: short stacking energy: -71.661 Base-Backbone interact. energy: -0.045 local terms energy: -91.605430 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -218.092491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.092491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.092491 (E_RNA) where: Base-Base interactions energy: -139.730 where: short stacking energy: -72.400 Base-Backbone interact. energy: -0.298 local terms energy: -78.064541 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -20.640 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: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -187.316077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.316077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.316077 (E_RNA) where: Base-Base interactions energy: -114.761 where: short stacking energy: -54.452 Base-Backbone interact. energy: -0.166 local terms energy: -72.389643 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -16.286 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: 198 Temperature: 1.150000 Total energy: -132.308010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.308010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.308010 (E_RNA) where: Base-Base interactions energy: -71.623 where: short stacking energy: -34.972 Base-Backbone interact. energy: -0.264 local terms energy: -60.420571 where: bonds (distance) C4'-P energy: -9.626 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -91.865699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.865699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.865699 (E_RNA) where: Base-Base interactions energy: -32.900 where: short stacking energy: -32.900 Base-Backbone interact. energy: -0.551 local terms energy: -58.414450 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -93.126973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.126973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.126973 (E_RNA) where: Base-Base interactions energy: -39.540 where: short stacking energy: -31.660 Base-Backbone interact. energy: -0.467 local terms energy: -53.120380 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: 5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -92.036439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.036439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.036439 (E_RNA) where: Base-Base interactions energy: -28.932 where: short stacking energy: -28.239 Base-Backbone interact. energy: -0.116 local terms energy: -62.988208 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -105.209935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.209935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.209935 (E_RNA) where: Base-Base interactions energy: -45.412 where: short stacking energy: -22.796 Base-Backbone interact. energy: 0.203 local terms energy: -60.000193 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: 0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -263.950940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.950940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.950940 (E_RNA) where: Base-Base interactions energy: -173.707 where: short stacking energy: -73.367 Base-Backbone interact. energy: -0.956 local terms energy: -89.287822 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -20.299 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: 199 Temperature: 0.950000 Total energy: -245.903204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.903204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.903204 (E_RNA) where: Base-Base interactions energy: -153.795 where: short stacking energy: -75.321 Base-Backbone interact. energy: -0.390 local terms energy: -91.717340 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -231.389203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.389203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.389203 (E_RNA) where: Base-Base interactions energy: -139.877 where: short stacking energy: -68.294 Base-Backbone interact. energy: -0.037 local terms energy: -91.475260 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -195.646753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.646753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.646753 (E_RNA) where: Base-Base interactions energy: -122.562 where: short stacking energy: -66.608 Base-Backbone interact. energy: -0.536 local terms energy: -72.549060 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -9.696 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -16.577 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: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -214.778488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.778488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.778488 (E_RNA) where: Base-Base interactions energy: -138.213 where: short stacking energy: -72.848 Base-Backbone interact. energy: -0.465 local terms energy: -76.100932 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -117.067944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.067944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.067944 (E_RNA) where: Base-Base interactions energy: -44.976 where: short stacking energy: -32.258 Base-Backbone interact. energy: -0.061 local terms energy: -72.030283 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -7.342 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: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -97.169036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.169036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.169036 (E_RNA) where: Base-Base interactions energy: -39.847 where: short stacking energy: -22.905 Base-Backbone interact. energy: -0.096 local terms energy: -57.226405 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: 1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -91.476979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.476979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.476979 (E_RNA) where: Base-Base interactions energy: -38.395 where: short stacking energy: -27.252 Base-Backbone interact. energy: -0.634 local terms energy: -52.447743 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: 0.655 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: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -106.885871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.885871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.885871 (E_RNA) where: Base-Base interactions energy: -48.490 where: short stacking energy: -47.682 Base-Backbone interact. energy: -0.126 local terms energy: -58.270624 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -10.188 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -9.838 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: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -89.678679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.678679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.678679 (E_RNA) where: Base-Base interactions energy: -41.041 where: short stacking energy: -32.424 Base-Backbone interact. energy: -0.715 local terms energy: -47.922337 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -251.127137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.127137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.127137 (E_RNA) where: Base-Base interactions energy: -161.255 where: short stacking energy: -77.982 Base-Backbone interact. energy: -0.006 local terms energy: -89.865954 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -266.360922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.360922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.360922 (E_RNA) where: Base-Base interactions energy: -178.257 where: short stacking energy: -78.876 Base-Backbone interact. energy: -0.315 local terms energy: -87.789456 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -200.932818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.932818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.932818 (E_RNA) where: Base-Base interactions energy: -116.700 where: short stacking energy: -59.017 Base-Backbone interact. energy: -0.084 local terms energy: -84.148945 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -17.632 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: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -234.249751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.249751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.249751 (E_RNA) where: Base-Base interactions energy: -158.037 where: short stacking energy: -54.778 Base-Backbone interact. energy: -0.430 local terms energy: -75.783298 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -224.330647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.330647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.330647 (E_RNA) where: Base-Base interactions energy: -140.386 where: short stacking energy: -76.621 Base-Backbone interact. energy: -0.779 local terms energy: -83.165803 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -128.654076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.654076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.654076 (E_RNA) where: Base-Base interactions energy: -68.937 where: short stacking energy: -29.300 Base-Backbone interact. energy: -0.727 local terms energy: -58.989855 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -6.092 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: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -98.642545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.642545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.642545 (E_RNA) where: Base-Base interactions energy: -37.528 where: short stacking energy: -29.936 Base-Backbone interact. energy: -0.221 local terms energy: -60.893978 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -4.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -94.597666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.597666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.597666 (E_RNA) where: Base-Base interactions energy: -37.678 where: short stacking energy: -32.917 Base-Backbone interact. energy: -0.298 local terms energy: -56.621275 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -97.623720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.623720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.623720 (E_RNA) where: Base-Base interactions energy: -38.615 where: short stacking energy: -26.633 Base-Backbone interact. energy: 1.517 local terms energy: -60.525524 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -81.597870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.597870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.597870 (E_RNA) where: Base-Base interactions energy: -24.238 where: short stacking energy: -20.585 Base-Backbone interact. energy: -1.146 local terms energy: -56.213063 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -9.064 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: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -255.270011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.270011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.270011 (E_RNA) where: Base-Base interactions energy: -167.572 where: short stacking energy: -82.314 Base-Backbone interact. energy: -0.010 local terms energy: -87.687262 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -23.597 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: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -265.309138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.309138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.309138 (E_RNA) where: Base-Base interactions energy: -177.926 where: short stacking energy: -74.613 Base-Backbone interact. energy: -0.575 local terms energy: -86.808623 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -211.121184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.121184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.121184 (E_RNA) where: Base-Base interactions energy: -123.536 where: short stacking energy: -64.075 Base-Backbone interact. energy: -0.038 local terms energy: -87.547723 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -17.316 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: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -233.638922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.638922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.638922 (E_RNA) where: Base-Base interactions energy: -149.756 where: short stacking energy: -69.558 Base-Backbone interact. energy: -0.180 local terms energy: -83.702640 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -184.790590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.790590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.790590 (E_RNA) where: Base-Base interactions energy: -110.485 where: short stacking energy: -55.325 Base-Backbone interact. energy: -0.248 local terms energy: -74.057431 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -112.043148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.043148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.043148 (E_RNA) where: Base-Base interactions energy: -49.181 where: short stacking energy: -43.211 Base-Backbone interact. energy: 0.353 local terms energy: -63.215948 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -94.885714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.885714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.885714 (E_RNA) where: Base-Base interactions energy: -33.992 where: short stacking energy: -32.777 Base-Backbone interact. energy: -0.290 local terms energy: -60.604343 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -102.823116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.823116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.823116 (E_RNA) where: Base-Base interactions energy: -39.355 where: short stacking energy: -30.982 Base-Backbone interact. energy: -0.167 local terms energy: -63.300897 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -81.365379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.365379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.365379 (E_RNA) where: Base-Base interactions energy: -26.269 where: short stacking energy: -22.896 Base-Backbone interact. energy: 0.146 local terms energy: -55.242031 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: 3.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -79.175116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.175116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.175116 (E_RNA) where: Base-Base interactions energy: -26.335 where: short stacking energy: -26.335 Base-Backbone interact. energy: 0.427 local terms energy: -53.267124 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -0.122 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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -251.008297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.008297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.008297 (E_RNA) where: Base-Base interactions energy: -168.210 where: short stacking energy: -70.556 Base-Backbone interact. energy: -0.316 local terms energy: -82.481509 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -243.069693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.069693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.069693 (E_RNA) where: Base-Base interactions energy: -154.645 where: short stacking energy: -69.517 Base-Backbone interact. energy: -0.117 local terms energy: -88.307752 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -24.162 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -235.615008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.615008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.615008 (E_RNA) where: Base-Base interactions energy: -152.626 where: short stacking energy: -59.128 Base-Backbone interact. energy: -1.028 local terms energy: -81.960844 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -193.786959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.786959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.786959 (E_RNA) where: Base-Base interactions energy: -114.980 where: short stacking energy: -54.753 Base-Backbone interact. energy: -0.029 local terms energy: -78.778031 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -10.468 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -216.622840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.622840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.622840 (E_RNA) where: Base-Base interactions energy: -129.442 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.007 local terms energy: -87.174072 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -20.839 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: 202 Temperature: 1.150000 Total energy: -102.525974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.525974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.525974 (E_RNA) where: Base-Base interactions energy: -30.672 where: short stacking energy: -28.442 Base-Backbone interact. energy: -0.254 local terms energy: -71.600069 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -3.189 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: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -94.817828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.817828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.817828 (E_RNA) where: Base-Base interactions energy: -37.010 where: short stacking energy: -34.920 Base-Backbone interact. energy: -0.691 local terms energy: -57.116174 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -88.763899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.763899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.763899 (E_RNA) where: Base-Base interactions energy: -31.533 where: short stacking energy: -31.490 Base-Backbone interact. energy: -0.184 local terms energy: -57.046477 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -89.422579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.422579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.422579 (E_RNA) where: Base-Base interactions energy: -42.745 where: short stacking energy: -41.587 Base-Backbone interact. energy: -0.096 local terms energy: -46.582039 where: bonds (distance) C4'-P energy: -8.487 bonds (distance) P-C4' energy: -10.695 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -86.008627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.008627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.008627 (E_RNA) where: Base-Base interactions energy: -34.108 where: short stacking energy: -30.962 Base-Backbone interact. energy: -0.315 local terms energy: -51.585571 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -4.332 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -250.491998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.491998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.491998 (E_RNA) where: Base-Base interactions energy: -170.141 where: short stacking energy: -68.246 Base-Backbone interact. energy: 0.720 local terms energy: -81.071493 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -246.745556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.745556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.745556 (E_RNA) where: Base-Base interactions energy: -153.488 where: short stacking energy: -80.773 Base-Backbone interact. energy: -0.021 local terms energy: -93.236383 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -250.407904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.407904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.407904 (E_RNA) where: Base-Base interactions energy: -160.110 where: short stacking energy: -73.693 Base-Backbone interact. energy: -0.104 local terms energy: -90.194148 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -21.780 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: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -216.530917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.530917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.530917 (E_RNA) where: Base-Base interactions energy: -129.726 where: short stacking energy: -81.436 Base-Backbone interact. energy: -0.002 local terms energy: -86.803108 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -174.979906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.979906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.979906 (E_RNA) where: Base-Base interactions energy: -102.556 where: short stacking energy: -45.907 Base-Backbone interact. energy: -0.659 local terms energy: -71.764759 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -112.527047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.527047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.527047 (E_RNA) where: Base-Base interactions energy: -49.286 where: short stacking energy: -40.621 Base-Backbone interact. energy: -0.283 local terms energy: -62.958623 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -96.963431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.963431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.963431 (E_RNA) where: Base-Base interactions energy: -38.808 where: short stacking energy: -19.202 Base-Backbone interact. energy: -0.574 local terms energy: -57.581523 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -89.788319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.788319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.788319 (E_RNA) where: Base-Base interactions energy: -36.436 where: short stacking energy: -16.304 Base-Backbone interact. energy: -0.375 local terms energy: -52.977410 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -10.999 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: 1.735 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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -78.477193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.477193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.477193 (E_RNA) where: Base-Base interactions energy: -23.158 where: short stacking energy: -23.158 Base-Backbone interact. energy: -0.121 local terms energy: -55.197313 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -80.348718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.348718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.348718 (E_RNA) where: Base-Base interactions energy: -33.136 where: short stacking energy: -27.498 Base-Backbone interact. energy: -0.054 local terms energy: -47.158846 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -244.422794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.422794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.422794 (E_RNA) where: Base-Base interactions energy: -156.692 where: short stacking energy: -73.639 Base-Backbone interact. energy: -0.056 local terms energy: -87.674821 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -21.466 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: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -259.860820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.860820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.860820 (E_RNA) where: Base-Base interactions energy: -170.446 where: short stacking energy: -73.186 Base-Backbone interact. energy: 0.189 local terms energy: -89.604420 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -229.359538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.359538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.359538 (E_RNA) where: Base-Base interactions energy: -151.767 where: short stacking energy: -71.510 Base-Backbone interact. energy: -0.003 local terms energy: -77.589839 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -21.927 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: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -222.289607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.289607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.289607 (E_RNA) where: Base-Base interactions energy: -139.100 where: short stacking energy: -75.088 Base-Backbone interact. energy: -0.006 local terms energy: -83.183872 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -188.551300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.551300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.551300 (E_RNA) where: Base-Base interactions energy: -116.992 where: short stacking energy: -57.686 Base-Backbone interact. energy: -0.675 local terms energy: -70.884616 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -17.515 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: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -109.035958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.035958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.035958 (E_RNA) where: Base-Base interactions energy: -50.416 where: short stacking energy: -31.012 Base-Backbone interact. energy: -0.322 local terms energy: -58.297978 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -102.818573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.818573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.818573 (E_RNA) where: Base-Base interactions energy: -35.781 where: short stacking energy: -35.781 Base-Backbone interact. energy: -0.366 local terms energy: -66.672175 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -87.398962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.398962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.398962 (E_RNA) where: Base-Base interactions energy: -37.649 where: short stacking energy: -30.629 Base-Backbone interact. energy: -0.299 local terms energy: -49.450996 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -103.491120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.491120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.491120 (E_RNA) where: Base-Base interactions energy: -50.145 where: short stacking energy: -34.635 Base-Backbone interact. energy: 0.413 local terms energy: -53.759003 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -71.006323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.006323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.006323 (E_RNA) where: Base-Base interactions energy: -23.475 where: short stacking energy: -23.475 Base-Backbone interact. energy: -0.184 local terms energy: -47.346920 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -8.106 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -248.841599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.841599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.841599 (E_RNA) where: Base-Base interactions energy: -154.775 where: short stacking energy: -80.543 Base-Backbone interact. energy: -0.002 local terms energy: -94.063660 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -23.991 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: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -235.352473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.352473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.352473 (E_RNA) where: Base-Base interactions energy: -150.714 where: short stacking energy: -74.687 Base-Backbone interact. energy: -0.101 local terms energy: -84.537202 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -25.677 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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -254.555131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.555131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.555131 (E_RNA) where: Base-Base interactions energy: -168.191 where: short stacking energy: -67.494 Base-Backbone interact. energy: -1.620 local terms energy: -84.744390 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -209.996981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.996981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.996981 (E_RNA) where: Base-Base interactions energy: -120.224 where: short stacking energy: -65.576 Base-Backbone interact. energy: -0.879 local terms energy: -88.893880 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -197.267494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.267494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.267494 (E_RNA) where: Base-Base interactions energy: -117.523 where: short stacking energy: -50.722 Base-Backbone interact. energy: -1.798 local terms energy: -77.945786 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -110.161667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.161667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.161667 (E_RNA) where: Base-Base interactions energy: -44.870 where: short stacking energy: -36.020 Base-Backbone interact. energy: 0.848 local terms energy: -66.140216 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -4.334 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: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -98.268806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.268806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.268806 (E_RNA) where: Base-Base interactions energy: -44.562 where: short stacking energy: -34.782 Base-Backbone interact. energy: 2.516 local terms energy: -56.221994 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -93.016582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.016582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.016582 (E_RNA) where: Base-Base interactions energy: -37.393 where: short stacking energy: -29.957 Base-Backbone interact. energy: 0.037 local terms energy: -55.660633 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -85.403721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.403721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.403721 (E_RNA) where: Base-Base interactions energy: -26.651 where: short stacking energy: -23.374 Base-Backbone interact. energy: -0.614 local terms energy: -58.138965 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: 0.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -79.046140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.046140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.046140 (E_RNA) where: Base-Base interactions energy: -24.587 where: short stacking energy: -20.525 Base-Backbone interact. energy: -0.464 local terms energy: -53.995439 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: 2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -240.762268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.762268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.762268 (E_RNA) where: Base-Base interactions energy: -145.124 where: short stacking energy: -74.231 Base-Backbone interact. energy: -0.001 local terms energy: -95.637335 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -228.104716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.104716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.104716 (E_RNA) where: Base-Base interactions energy: -140.647 where: short stacking energy: -64.983 Base-Backbone interact. energy: -0.589 local terms energy: -86.868589 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -18.232 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: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -254.219685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.219685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.219685 (E_RNA) where: Base-Base interactions energy: -173.210 where: short stacking energy: -71.886 Base-Backbone interact. energy: -0.134 local terms energy: -80.875201 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -211.118235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.118235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.118235 (E_RNA) where: Base-Base interactions energy: -131.944 where: short stacking energy: -71.960 Base-Backbone interact. energy: -0.075 local terms energy: -79.099225 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -188.543829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.543829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.543829 (E_RNA) where: Base-Base interactions energy: -116.831 where: short stacking energy: -58.165 Base-Backbone interact. energy: -0.077 local terms energy: -71.635927 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -99.926297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.926297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.926297 (E_RNA) where: Base-Base interactions energy: -38.973 where: short stacking energy: -37.805 Base-Backbone interact. energy: -0.069 local terms energy: -60.884023 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -107.041849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.041849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.041849 (E_RNA) where: Base-Base interactions energy: -44.182 where: short stacking energy: -28.278 Base-Backbone interact. energy: -0.168 local terms energy: -62.691300 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -8.007 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: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -89.960657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.960657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.960657 (E_RNA) where: Base-Base interactions energy: -30.050 where: short stacking energy: -30.050 Base-Backbone interact. energy: -1.099 local terms energy: -58.811135 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -76.934790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.934790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.934790 (E_RNA) where: Base-Base interactions energy: -23.246 where: short stacking energy: -19.910 Base-Backbone interact. energy: -0.877 local terms energy: -52.812597 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: 2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -95.662379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.662379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.662379 (E_RNA) where: Base-Base interactions energy: -34.511 where: short stacking energy: -32.914 Base-Backbone interact. energy: 2.060 local terms energy: -63.211475 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -250.848533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.848533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.848533 (E_RNA) where: Base-Base interactions energy: -163.449 where: short stacking energy: -72.190 Base-Backbone interact. energy: 1.030 local terms energy: -88.429762 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -23.205 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: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -267.800034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.800034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.800034 (E_RNA) where: Base-Base interactions energy: -179.004 where: short stacking energy: -71.045 Base-Backbone interact. energy: 0.263 local terms energy: -89.058569 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -23.049 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -245.778295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.778295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.778295 (E_RNA) where: Base-Base interactions energy: -151.454 where: short stacking energy: -69.277 Base-Backbone interact. energy: -0.101 local terms energy: -94.223270 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -23.837 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: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -205.814540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.814540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.814540 (E_RNA) where: Base-Base interactions energy: -127.413 where: short stacking energy: -67.433 Base-Backbone interact. energy: -0.016 local terms energy: -78.385653 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -183.100650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.100650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.100650 (E_RNA) where: Base-Base interactions energy: -112.378 where: short stacking energy: -61.428 Base-Backbone interact. energy: -0.155 local terms energy: -70.567725 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -13.452 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: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -103.455457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.455457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.455457 (E_RNA) where: Base-Base interactions energy: -40.588 where: short stacking energy: -31.286 Base-Backbone interact. energy: -0.305 local terms energy: -62.562105 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -96.550387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.550387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.550387 (E_RNA) where: Base-Base interactions energy: -32.635 where: short stacking energy: -31.747 Base-Backbone interact. energy: -0.206 local terms energy: -63.709164 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -8.891 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -89.015619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.015619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.015619 (E_RNA) where: Base-Base interactions energy: -34.484 where: short stacking energy: -31.850 Base-Backbone interact. energy: -1.332 local terms energy: -53.199258 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -82.059603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.059603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.059603 (E_RNA) where: Base-Base interactions energy: -29.983 where: short stacking energy: -29.983 Base-Backbone interact. energy: -0.105 local terms energy: -51.971411 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -88.974346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.974346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.974346 (E_RNA) where: Base-Base interactions energy: -29.414 where: short stacking energy: -26.729 Base-Backbone interact. energy: 0.402 local terms energy: -59.961863 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -274.704852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.704852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.704852 (E_RNA) where: Base-Base interactions energy: -181.635 where: short stacking energy: -75.375 Base-Backbone interact. energy: -0.367 local terms energy: -92.702542 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -251.187533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.187533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.187533 (E_RNA) where: Base-Base interactions energy: -166.395 where: short stacking energy: -76.508 Base-Backbone interact. energy: -0.007 local terms energy: -84.785818 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -26.036 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: 208 Temperature: 1.000000 Total energy: -235.203255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.203255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.203255 (E_RNA) where: Base-Base interactions energy: -152.126 where: short stacking energy: -73.228 Base-Backbone interact. energy: -0.019 local terms energy: -83.058198 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -222.645334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.645334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.645334 (E_RNA) where: Base-Base interactions energy: -138.041 where: short stacking energy: -74.274 Base-Backbone interact. energy: -0.014 local terms energy: -84.590506 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -20.971 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: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -186.747645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.747645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.747645 (E_RNA) where: Base-Base interactions energy: -114.833 where: short stacking energy: -62.150 Base-Backbone interact. energy: -0.059 local terms energy: -71.855467 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -124.587858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.587858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.587858 (E_RNA) where: Base-Base interactions energy: -57.189 where: short stacking energy: -38.499 Base-Backbone interact. energy: -1.839 local terms energy: -65.560693 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -5.391 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: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -100.435219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.435219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.435219 (E_RNA) where: Base-Base interactions energy: -48.132 where: short stacking energy: -30.128 Base-Backbone interact. energy: -0.275 local terms energy: -52.028550 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -10.141 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -86.754586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.754586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.754586 (E_RNA) where: Base-Base interactions energy: -27.345 where: short stacking energy: -24.670 Base-Backbone interact. energy: -0.164 local terms energy: -59.246068 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -1.064 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: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -93.062394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.062394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.062394 (E_RNA) where: Base-Base interactions energy: -37.571 where: short stacking energy: -37.571 Base-Backbone interact. energy: 0.254 local terms energy: -55.744932 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -10.142 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -5.168 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: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -80.625542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.625542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.625542 (E_RNA) where: Base-Base interactions energy: -26.409 where: short stacking energy: -21.014 Base-Backbone interact. energy: 0.134 local terms energy: -54.351029 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -272.797980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.797980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.797980 (E_RNA) where: Base-Base interactions energy: -177.562 where: short stacking energy: -75.716 Base-Backbone interact. energy: -1.439 local terms energy: -93.797446 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -23.937 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: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -245.657097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.657097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.657097 (E_RNA) where: Base-Base interactions energy: -158.958 where: short stacking energy: -79.744 Base-Backbone interact. energy: -0.021 local terms energy: -86.678288 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -26.888 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: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -243.854782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.854782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.854782 (E_RNA) where: Base-Base interactions energy: -153.758 where: short stacking energy: -68.600 Base-Backbone interact. energy: -0.116 local terms energy: -89.980568 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -206.852432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.852432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.852432 (E_RNA) where: Base-Base interactions energy: -122.455 where: short stacking energy: -63.178 Base-Backbone interact. energy: -0.000 local terms energy: -84.397169 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -193.717022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.717022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.717022 (E_RNA) where: Base-Base interactions energy: -115.556 where: short stacking energy: -61.432 Base-Backbone interact. energy: -0.078 local terms energy: -78.083670 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -105.070365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.070365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.070365 (E_RNA) where: Base-Base interactions energy: -43.201 where: short stacking energy: -39.365 Base-Backbone interact. energy: 0.219 local terms energy: -62.088226 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -7.839 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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -119.856416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.856416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.856416 (E_RNA) where: Base-Base interactions energy: -60.855 where: short stacking energy: -29.868 Base-Backbone interact. energy: -0.132 local terms energy: -58.868572 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -99.734014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.734014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.734014 (E_RNA) where: Base-Base interactions energy: -45.157 where: short stacking energy: -22.275 Base-Backbone interact. energy: -0.689 local terms energy: -53.888539 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: 3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -88.057547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.057547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.057547 (E_RNA) where: Base-Base interactions energy: -43.013 where: short stacking energy: -20.122 Base-Backbone interact. energy: 0.904 local terms energy: -45.949094 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -0.461 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: 209 Temperature: 1.350000 Total energy: -82.456416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.456416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.456416 (E_RNA) where: Base-Base interactions energy: -25.620 where: short stacking energy: -21.465 Base-Backbone interact. energy: -0.104 local terms energy: -56.732483 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -268.615764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.615764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.615764 (E_RNA) where: Base-Base interactions energy: -177.552 where: short stacking energy: -75.943 Base-Backbone interact. energy: -0.314 local terms energy: -90.749310 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -13.989 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: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -250.796994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.796994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.796994 (E_RNA) where: Base-Base interactions energy: -153.591 where: short stacking energy: -75.922 Base-Backbone interact. energy: -0.063 local terms energy: -97.142975 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -244.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.953098 (E_RNA) where: Base-Base interactions energy: -169.194 where: short stacking energy: -65.599 Base-Backbone interact. energy: -1.066 local terms energy: -74.693440 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -10.811 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: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -167.933865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.933865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.933865 (E_RNA) where: Base-Base interactions energy: -96.310 where: short stacking energy: -43.678 Base-Backbone interact. energy: -1.015 local terms energy: -70.608893 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -10.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -189.380116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.380116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.380116 (E_RNA) where: Base-Base interactions energy: -114.063 where: short stacking energy: -60.637 Base-Backbone interact. energy: -0.117 local terms energy: -75.199310 where: bonds (distance) C4'-P energy: -6.127 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -19.808 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: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -121.115926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.115926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.115926 (E_RNA) where: Base-Base interactions energy: -53.434 where: short stacking energy: -36.580 Base-Backbone interact. energy: -0.242 local terms energy: -67.439715 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -96.591773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.591773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.591773 (E_RNA) where: Base-Base interactions energy: -33.353 where: short stacking energy: -33.353 Base-Backbone interact. energy: -0.098 local terms energy: -63.140047 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -104.015653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.015653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.015653 (E_RNA) where: Base-Base interactions energy: -41.379 where: short stacking energy: -24.079 Base-Backbone interact. energy: 0.735 local terms energy: -63.371715 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -87.133082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.133082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.133082 (E_RNA) where: Base-Base interactions energy: -37.559 where: short stacking energy: -26.483 Base-Backbone interact. energy: -0.033 local terms energy: -49.541075 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -9.060 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: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -84.574362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.574362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.574362 (E_RNA) where: Base-Base interactions energy: -44.874 where: short stacking energy: -18.541 Base-Backbone interact. energy: -0.456 local terms energy: -39.244589 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -5.988 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: 7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -267.405333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.405333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.405333 (E_RNA) where: Base-Base interactions energy: -179.280 where: short stacking energy: -72.051 Base-Backbone interact. energy: 0.171 local terms energy: -88.296855 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -247.304964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.304964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.304964 (E_RNA) where: Base-Base interactions energy: -156.653 where: short stacking energy: -81.417 Base-Backbone interact. energy: -0.058 local terms energy: -90.593929 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -237.005559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.005559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.005559 (E_RNA) where: Base-Base interactions energy: -148.273 where: short stacking energy: -70.180 Base-Backbone interact. energy: 0.321 local terms energy: -89.053191 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -194.180155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.180155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.180155 (E_RNA) where: Base-Base interactions energy: -116.353 where: short stacking energy: -61.382 Base-Backbone interact. energy: -0.069 local terms energy: -77.757943 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -18.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -157.856209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.856209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.856209 (E_RNA) where: Base-Base interactions energy: -91.714 where: short stacking energy: -51.316 Base-Backbone interact. energy: -0.072 local terms energy: -66.069971 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -6.880 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: 211 Temperature: 1.150000 Total energy: -98.860244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.860244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.860244 (E_RNA) where: Base-Base interactions energy: -31.000 where: short stacking energy: -31.000 Base-Backbone interact. energy: -0.197 local terms energy: -67.663203 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -5.356 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: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -105.694123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.694123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.694123 (E_RNA) where: Base-Base interactions energy: -48.338 where: short stacking energy: -46.134 Base-Backbone interact. energy: -0.003 local terms energy: -57.353207 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -96.283374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.283374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.283374 (E_RNA) where: Base-Base interactions energy: -37.325 where: short stacking energy: -36.043 Base-Backbone interact. energy: -0.299 local terms energy: -58.659634 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -135.289098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.289098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.289098 (E_RNA) where: Base-Base interactions energy: -75.948 where: short stacking energy: -35.704 Base-Backbone interact. energy: -1.144 local terms energy: -58.197248 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -4.260 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: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -85.924727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.924727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.924727 (E_RNA) where: Base-Base interactions energy: -29.405 where: short stacking energy: -25.341 Base-Backbone interact. energy: -0.425 local terms energy: -56.095003 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -264.944984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.944984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.944984 (E_RNA) where: Base-Base interactions energy: -175.581 where: short stacking energy: -79.575 Base-Backbone interact. energy: -1.548 local terms energy: -87.816257 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -252.374057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.374057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.374057 (E_RNA) where: Base-Base interactions energy: -160.101 where: short stacking energy: -76.475 Base-Backbone interact. energy: -0.010 local terms energy: -92.262109 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -240.868482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.868482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.868482 (E_RNA) where: Base-Base interactions energy: -152.563 where: short stacking energy: -69.640 Base-Backbone interact. energy: -0.067 local terms energy: -88.238673 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -26.039 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: 212 Temperature: 1.050000 Total energy: -201.155784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.155784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.155784 (E_RNA) where: Base-Base interactions energy: -118.673 where: short stacking energy: -65.049 Base-Backbone interact. energy: -0.012 local terms energy: -82.471370 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -21.297 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -167.939804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.939804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.939804 (E_RNA) where: Base-Base interactions energy: -93.808 where: short stacking energy: -51.316 Base-Backbone interact. energy: 1.477 local terms energy: -75.608584 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -15.575 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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -104.331615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.331615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.331615 (E_RNA) where: Base-Base interactions energy: -37.704 where: short stacking energy: -33.535 Base-Backbone interact. energy: -0.873 local terms energy: -65.754434 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -2.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -102.278620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.278620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.278620 (E_RNA) where: Base-Base interactions energy: -46.767 where: short stacking energy: -25.236 Base-Backbone interact. energy: -0.264 local terms energy: -55.248035 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -112.858233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.858233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.858233 (E_RNA) where: Base-Base interactions energy: -52.858 where: short stacking energy: -28.858 Base-Backbone interact. energy: -0.369 local terms energy: -59.630452 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -122.956292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.956292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.956292 (E_RNA) where: Base-Base interactions energy: -64.328 where: short stacking energy: -24.226 Base-Backbone interact. energy: -0.188 local terms energy: -58.440822 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -86.848579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.848579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.848579 (E_RNA) where: Base-Base interactions energy: -33.108 where: short stacking energy: -30.976 Base-Backbone interact. energy: 1.210 local terms energy: -54.950549 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -269.779879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.779879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.779879 (E_RNA) where: Base-Base interactions energy: -182.830 where: short stacking energy: -73.981 Base-Backbone interact. energy: -1.182 local terms energy: -85.768531 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -241.637130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.637130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.637130 (E_RNA) where: Base-Base interactions energy: -146.093 where: short stacking energy: -80.277 Base-Backbone interact. energy: -2.396 local terms energy: -93.147790 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -26.135 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: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -249.296670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.296670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.296670 (E_RNA) where: Base-Base interactions energy: -157.095 where: short stacking energy: -75.752 Base-Backbone interact. energy: -0.007 local terms energy: -92.195076 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -218.690322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.690322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.690322 (E_RNA) where: Base-Base interactions energy: -139.069 where: short stacking energy: -69.389 Base-Backbone interact. energy: -0.207 local terms energy: -79.414370 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -20.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -187.773261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.773261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.773261 (E_RNA) where: Base-Base interactions energy: -110.324 where: short stacking energy: -53.749 Base-Backbone interact. energy: -0.372 local terms energy: -77.076623 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -120.420901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.420901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.420901 (E_RNA) where: Base-Base interactions energy: -54.554 where: short stacking energy: -26.673 Base-Backbone interact. energy: -1.122 local terms energy: -64.745393 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -96.786696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.786696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.786696 (E_RNA) where: Base-Base interactions energy: -29.125 where: short stacking energy: -27.086 Base-Backbone interact. energy: -0.287 local terms energy: -67.374516 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -5.357 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: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -103.487402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.487402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.487402 (E_RNA) where: Base-Base interactions energy: -37.714 where: short stacking energy: -30.616 Base-Backbone interact. energy: -0.209 local terms energy: -65.564282 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -10.713 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -7.199 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: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -85.457408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.457408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.457408 (E_RNA) where: Base-Base interactions energy: -30.247 where: short stacking energy: -24.502 Base-Backbone interact. energy: 0.583 local terms energy: -55.793517 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -9.629 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: 2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -95.883980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.883980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.883980 (E_RNA) where: Base-Base interactions energy: -36.889 where: short stacking energy: -26.791 Base-Backbone interact. energy: -0.138 local terms energy: -58.857071 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -8.991 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -261.990179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.990179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.990179 (E_RNA) where: Base-Base interactions energy: -170.228 where: short stacking energy: -68.441 Base-Backbone interact. energy: 0.084 local terms energy: -91.845688 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -251.126199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.126199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.126199 (E_RNA) where: Base-Base interactions energy: -153.818 where: short stacking energy: -77.624 Base-Backbone interact. energy: -0.026 local terms energy: -97.282088 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -26.968 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -242.567658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.567658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.567658 (E_RNA) where: Base-Base interactions energy: -159.282 where: short stacking energy: -69.785 Base-Backbone interact. energy: -0.111 local terms energy: -83.175069 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -196.717012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.717012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.717012 (E_RNA) where: Base-Base interactions energy: -121.801 where: short stacking energy: -60.795 Base-Backbone interact. energy: -0.115 local terms energy: -74.800313 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -182.398782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.398782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.398782 (E_RNA) where: Base-Base interactions energy: -101.938 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.111 local terms energy: -80.350206 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -12.865 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: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -108.170184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.170184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.170184 (E_RNA) where: Base-Base interactions energy: -44.266 where: short stacking energy: -41.877 Base-Backbone interact. energy: -0.190 local terms energy: -63.713389 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -97.438192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.438192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.438192 (E_RNA) where: Base-Base interactions energy: -41.354 where: short stacking energy: -41.354 Base-Backbone interact. energy: -0.262 local terms energy: -55.821603 where: bonds (distance) C4'-P energy: -10.491 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -7.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -91.844758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.844758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.844758 (E_RNA) where: Base-Base interactions energy: -28.899 where: short stacking energy: -28.410 Base-Backbone interact. energy: -0.567 local terms energy: -62.379017 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -8.363 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -82.718947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.718947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.718947 (E_RNA) where: Base-Base interactions energy: -20.962 where: short stacking energy: -20.962 Base-Backbone interact. energy: -0.110 local terms energy: -61.647122 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -88.402638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.402638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.402638 (E_RNA) where: Base-Base interactions energy: -30.180 where: short stacking energy: -29.723 Base-Backbone interact. energy: -0.047 local terms energy: -58.176432 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -9.503 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -6.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -265.139242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.139242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.139242 (E_RNA) where: Base-Base interactions energy: -177.865 where: short stacking energy: -81.231 Base-Backbone interact. energy: -0.225 local terms energy: -87.049033 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -21.926 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: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -251.318239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.318239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.318239 (E_RNA) where: Base-Base interactions energy: -158.042 where: short stacking energy: -80.061 Base-Backbone interact. energy: -0.173 local terms energy: -93.103323 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -23.963 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: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -240.175089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.175089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.175089 (E_RNA) where: Base-Base interactions energy: -147.079 where: short stacking energy: -70.685 Base-Backbone interact. energy: 0.276 local terms energy: -93.372208 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -197.989065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.989065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.989065 (E_RNA) where: Base-Base interactions energy: -112.659 where: short stacking energy: -57.636 Base-Backbone interact. energy: -0.193 local terms energy: -85.137365 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -189.173024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.173024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.173024 (E_RNA) where: Base-Base interactions energy: -107.975 where: short stacking energy: -58.556 Base-Backbone interact. energy: 1.871 local terms energy: -83.068535 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -101.550800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.550800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.550800 (E_RNA) where: Base-Base interactions energy: -35.272 where: short stacking energy: -23.469 Base-Backbone interact. energy: -0.351 local terms energy: -65.927774 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -5.005 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: 215 Temperature: 1.200000 Total energy: -92.730119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.730119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.730119 (E_RNA) where: Base-Base interactions energy: -37.146 where: short stacking energy: -27.666 Base-Backbone interact. energy: -0.315 local terms energy: -55.269314 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -2.126 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -95.191228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.191228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.191228 (E_RNA) where: Base-Base interactions energy: -41.584 where: short stacking energy: -19.577 Base-Backbone interact. energy: 0.304 local terms energy: -53.911922 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: 1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -86.352705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.352705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.352705 (E_RNA) where: Base-Base interactions energy: -31.091 where: short stacking energy: -31.091 Base-Backbone interact. energy: -0.007 local terms energy: -55.254118 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -10.721 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -8.339 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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -85.739607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.739607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.739607 (E_RNA) where: Base-Base interactions energy: -36.969 where: short stacking energy: -21.320 Base-Backbone interact. energy: -0.459 local terms energy: -48.312438 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -6.544 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -272.760510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.760510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.760510 (E_RNA) where: Base-Base interactions energy: -182.682 where: short stacking energy: -78.442 Base-Backbone interact. energy: -0.321 local terms energy: -89.757859 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -13.159 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: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -245.187550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.187550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.187550 (E_RNA) where: Base-Base interactions energy: -153.036 where: short stacking energy: -81.843 Base-Backbone interact. energy: -0.006 local terms energy: -92.145485 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -242.273843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.273843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.273843 (E_RNA) where: Base-Base interactions energy: -152.317 where: short stacking energy: -76.245 Base-Backbone interact. energy: -0.002 local terms energy: -89.954524 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -196.729442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.729442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.729442 (E_RNA) where: Base-Base interactions energy: -124.470 where: short stacking energy: -59.261 Base-Backbone interact. energy: -0.454 local terms energy: -71.805667 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -14.790 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: 216 Temperature: 1.100000 Total energy: -192.987632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.987632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.987632 (E_RNA) where: Base-Base interactions energy: -118.683 where: short stacking energy: -53.969 Base-Backbone interact. energy: -0.246 local terms energy: -74.059070 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -8.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -113.346726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.346726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.346726 (E_RNA) where: Base-Base interactions energy: -54.979 where: short stacking energy: -35.188 Base-Backbone interact. energy: -0.170 local terms energy: -58.198296 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -101.928340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.928340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.928340 (E_RNA) where: Base-Base interactions energy: -34.506 where: short stacking energy: -34.260 Base-Backbone interact. energy: -0.048 local terms energy: -67.374192 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -10.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -98.398803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.398803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.398803 (E_RNA) where: Base-Base interactions energy: -48.087 where: short stacking energy: -25.595 Base-Backbone interact. energy: -0.768 local terms energy: -49.543777 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -3.408 tors. eta vs tors. theta energy: -3.149 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: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -90.505204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.505204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.505204 (E_RNA) where: Base-Base interactions energy: -29.235 where: short stacking energy: -29.235 Base-Backbone interact. energy: 0.671 local terms energy: -61.940653 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -81.418401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.418401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.418401 (E_RNA) where: Base-Base interactions energy: -36.085 where: short stacking energy: -25.230 Base-Backbone interact. energy: 0.157 local terms energy: -45.489435 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: 3.498 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: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -268.486727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.486727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.486727 (E_RNA) where: Base-Base interactions energy: -182.726 where: short stacking energy: -72.438 Base-Backbone interact. energy: -0.506 local terms energy: -85.254056 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -20.826 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: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -243.118268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.118268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.118268 (E_RNA) where: Base-Base interactions energy: -153.013 where: short stacking energy: -79.435 Base-Backbone interact. energy: -0.790 local terms energy: -89.315174 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -239.085519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.085519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.085519 (E_RNA) where: Base-Base interactions energy: -151.136 where: short stacking energy: -76.362 Base-Backbone interact. energy: -0.139 local terms energy: -87.809849 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -11.322 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: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -198.966414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.966414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.966414 (E_RNA) where: Base-Base interactions energy: -121.437 where: short stacking energy: -74.176 Base-Backbone interact. energy: -0.909 local terms energy: -76.620985 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -8.657 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: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -191.858964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.858964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.858964 (E_RNA) where: Base-Base interactions energy: -112.369 where: short stacking energy: -57.958 Base-Backbone interact. energy: -0.398 local terms energy: -79.092511 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -16.452 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: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -114.678492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.678492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.678492 (E_RNA) where: Base-Base interactions energy: -52.315 where: short stacking energy: -25.120 Base-Backbone interact. energy: -1.322 local terms energy: -61.042107 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -103.923596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.923596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.923596 (E_RNA) where: Base-Base interactions energy: -42.009 where: short stacking energy: -30.279 Base-Backbone interact. energy: -0.204 local terms energy: -61.710766 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -2.142 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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -99.372560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.372560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.372560 (E_RNA) where: Base-Base interactions energy: -45.134 where: short stacking energy: -31.041 Base-Backbone interact. energy: -0.173 local terms energy: -54.066168 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -96.691329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.691329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.691329 (E_RNA) where: Base-Base interactions energy: -43.100 where: short stacking energy: -23.036 Base-Backbone interact. energy: -0.322 local terms energy: -53.268615 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -0.430 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: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -91.496449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.496449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.496449 (E_RNA) where: Base-Base interactions energy: -42.904 where: short stacking energy: -19.497 Base-Backbone interact. energy: -0.814 local terms energy: -47.778760 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -278.995792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.995792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.995792 (E_RNA) where: Base-Base interactions energy: -182.565 where: short stacking energy: -76.023 Base-Backbone interact. energy: -0.590 local terms energy: -95.840768 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -25.119 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -235.252642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.252642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.252642 (E_RNA) where: Base-Base interactions energy: -147.386 where: short stacking energy: -70.971 Base-Backbone interact. energy: -0.185 local terms energy: -87.680965 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -244.872744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.872744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.872744 (E_RNA) where: Base-Base interactions energy: -156.911 where: short stacking energy: -76.172 Base-Backbone interact. energy: -0.004 local terms energy: -87.957671 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -202.936875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.936875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.936875 (E_RNA) where: Base-Base interactions energy: -122.175 where: short stacking energy: -62.911 Base-Backbone interact. energy: -0.727 local terms energy: -80.034431 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -17.664 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: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -119.702446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.702446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.702446 (E_RNA) where: Base-Base interactions energy: -47.806 where: short stacking energy: -47.806 Base-Backbone interact. energy: -0.300 local terms energy: -71.597021 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -181.619421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.619421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.619421 (E_RNA) where: Base-Base interactions energy: -99.265 where: short stacking energy: -42.249 Base-Backbone interact. energy: -0.188 local terms energy: -82.166054 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -16.637 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: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -113.936609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.936609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.936609 (E_RNA) where: Base-Base interactions energy: -46.143 where: short stacking energy: -41.697 Base-Backbone interact. energy: -1.051 local terms energy: -66.743343 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -12.913 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: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -110.125326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.125326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.125326 (E_RNA) where: Base-Base interactions energy: -50.135 where: short stacking energy: -29.772 Base-Backbone interact. energy: 0.342 local terms energy: -60.331683 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -5.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -92.815475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.815475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.815475 (E_RNA) where: Base-Base interactions energy: -40.285 where: short stacking energy: -34.660 Base-Backbone interact. energy: -0.044 local terms energy: -52.486994 where: bonds (distance) C4'-P energy: -5.549 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -99.203666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.203666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.203666 (E_RNA) where: Base-Base interactions energy: -38.142 where: short stacking energy: -25.732 Base-Backbone interact. energy: -0.487 local terms energy: -60.574954 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -8.767 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: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -267.754548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.754548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.754548 (E_RNA) where: Base-Base interactions energy: -175.220 where: short stacking energy: -76.792 Base-Backbone interact. energy: -0.536 local terms energy: -91.998318 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -247.222653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.222653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.222653 (E_RNA) where: Base-Base interactions energy: -162.936 where: short stacking energy: -77.124 Base-Backbone interact. energy: -0.002 local terms energy: -84.283966 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -27.870 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: 219 Temperature: 1.000000 Total energy: -233.928342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.928342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.928342 (E_RNA) where: Base-Base interactions energy: -148.337 where: short stacking energy: -63.587 Base-Backbone interact. energy: -0.422 local terms energy: -85.168912 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -196.024799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.024799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.024799 (E_RNA) where: Base-Base interactions energy: -119.818 where: short stacking energy: -64.670 Base-Backbone interact. energy: -0.051 local terms energy: -76.155481 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -120.526589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.526589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.526589 (E_RNA) where: Base-Base interactions energy: -60.541 where: short stacking energy: -37.746 Base-Backbone interact. energy: -0.054 local terms energy: -59.931534 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -155.641162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.641162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.641162 (E_RNA) where: Base-Base interactions energy: -89.312 where: short stacking energy: -37.204 Base-Backbone interact. energy: 0.386 local terms energy: -66.714414 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -8.695 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: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -102.335499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.335499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.335499 (E_RNA) where: Base-Base interactions energy: -36.669 where: short stacking energy: -36.669 Base-Backbone interact. energy: -0.158 local terms energy: -65.507815 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -93.980193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.980193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.980193 (E_RNA) where: Base-Base interactions energy: -41.885 where: short stacking energy: -19.415 Base-Backbone interact. energy: -0.460 local terms energy: -51.635688 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -8.778 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: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -87.568570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.568570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.568570 (E_RNA) where: Base-Base interactions energy: -26.956 where: short stacking energy: -26.956 Base-Backbone interact. energy: -2.498 local terms energy: -58.114517 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: 0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -82.290285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.290285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.290285 (E_RNA) where: Base-Base interactions energy: -30.999 where: short stacking energy: -27.003 Base-Backbone interact. energy: 0.381 local terms energy: -51.672511 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: 0.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -268.501843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.501843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.501843 (E_RNA) where: Base-Base interactions energy: -176.404 where: short stacking energy: -76.809 Base-Backbone interact. energy: -0.201 local terms energy: -91.897138 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -242.192860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.192860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.192860 (E_RNA) where: Base-Base interactions energy: -159.473 where: short stacking energy: -75.812 Base-Backbone interact. energy: -0.002 local terms energy: -82.718053 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -205.206853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.206853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.206853 (E_RNA) where: Base-Base interactions energy: -128.040 where: short stacking energy: -69.846 Base-Backbone interact. energy: -0.000 local terms energy: -77.166577 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -218.185119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.185119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.185119 (E_RNA) where: Base-Base interactions energy: -138.459 where: short stacking energy: -59.540 Base-Backbone interact. energy: -0.322 local terms energy: -79.404648 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -14.710 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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -111.056585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.056585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.056585 (E_RNA) where: Base-Base interactions energy: -54.898 where: short stacking energy: -33.022 Base-Backbone interact. energy: -0.594 local terms energy: -55.564368 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -8.027 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: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -105.082562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.082562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.082562 (E_RNA) where: Base-Base interactions energy: -44.017 where: short stacking energy: -28.601 Base-Backbone interact. energy: -0.279 local terms energy: -60.786616 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -0.580 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: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -99.368091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.368091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.368091 (E_RNA) where: Base-Base interactions energy: -38.887 where: short stacking energy: -24.614 Base-Backbone interact. energy: -0.036 local terms energy: -60.445388 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -106.347124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.347124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.347124 (E_RNA) where: Base-Base interactions energy: -38.628 where: short stacking energy: -25.611 Base-Backbone interact. energy: -0.262 local terms energy: -67.457070 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -82.122734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.122734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.122734 (E_RNA) where: Base-Base interactions energy: -34.137 where: short stacking energy: -26.167 Base-Backbone interact. energy: -0.172 local terms energy: -47.813307 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -7.654 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -77.674065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.674065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.674065 (E_RNA) where: Base-Base interactions energy: -31.191 where: short stacking energy: -29.408 Base-Backbone interact. energy: -0.252 local terms energy: -46.230570 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -2.780 tors. eta vs tors. theta energy: 2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -267.403373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.403373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.403373 (E_RNA) where: Base-Base interactions energy: -180.098 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.523 local terms energy: -86.781753 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -247.692614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.692614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.692614 (E_RNA) where: Base-Base interactions energy: -152.056 where: short stacking energy: -73.779 Base-Backbone interact. energy: -0.105 local terms energy: -95.531005 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -26.515 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: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -196.156119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.156119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.156119 (E_RNA) where: Base-Base interactions energy: -114.392 where: short stacking energy: -65.535 Base-Backbone interact. energy: -0.101 local terms energy: -81.663431 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -230.026945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.026945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.026945 (E_RNA) where: Base-Base interactions energy: -144.794 where: short stacking energy: -69.733 Base-Backbone interact. energy: -0.078 local terms energy: -85.154308 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -102.823364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.823364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.823364 (E_RNA) where: Base-Base interactions energy: -31.308 where: short stacking energy: -27.297 Base-Backbone interact. energy: -0.023 local terms energy: -71.492982 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -116.497497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.497497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.497497 (E_RNA) where: Base-Base interactions energy: -56.644 where: short stacking energy: -32.595 Base-Backbone interact. energy: -0.426 local terms energy: -59.426563 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -6.437 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: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -96.159003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.159003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.159003 (E_RNA) where: Base-Base interactions energy: -37.119 where: short stacking energy: -37.319 Base-Backbone interact. energy: -0.024 local terms energy: -59.016241 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -12.283 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -93.401484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.401484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.401484 (E_RNA) where: Base-Base interactions energy: -37.144 where: short stacking energy: -26.081 Base-Backbone interact. energy: 1.018 local terms energy: -57.275406 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -1.686 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: 221 Temperature: 1.300000 Total energy: -80.129838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.129838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.129838 (E_RNA) where: Base-Base interactions energy: -34.087 where: short stacking energy: -22.762 Base-Backbone interact. energy: 0.343 local terms energy: -46.385714 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -4.188 tors. eta vs tors. theta energy: 2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -82.014062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.014062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.014062 (E_RNA) where: Base-Base interactions energy: -29.481 where: short stacking energy: -26.167 Base-Backbone interact. energy: -0.466 local terms energy: -52.067192 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: 2.650 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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -248.310934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.310934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.310934 (E_RNA) where: Base-Base interactions energy: -160.962 where: short stacking energy: -79.713 Base-Backbone interact. energy: -0.354 local terms energy: -86.994359 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -265.500653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.500653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.500653 (E_RNA) where: Base-Base interactions energy: -175.203 where: short stacking energy: -67.643 Base-Backbone interact. energy: 1.432 local terms energy: -91.729366 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -227.189111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.189111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.189111 (E_RNA) where: Base-Base interactions energy: -149.013 where: short stacking energy: -76.779 Base-Backbone interact. energy: -0.004 local terms energy: -78.172020 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -180.783576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.783576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.783576 (E_RNA) where: Base-Base interactions energy: -102.478 where: short stacking energy: -51.725 Base-Backbone interact. energy: 0.515 local terms energy: -78.820460 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -11.826 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: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -114.531449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.531449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.531449 (E_RNA) where: Base-Base interactions energy: -43.705 where: short stacking energy: -33.597 Base-Backbone interact. energy: -0.224 local terms energy: -70.601724 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -103.398639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.398639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.398639 (E_RNA) where: Base-Base interactions energy: -41.855 where: short stacking energy: -40.072 Base-Backbone interact. energy: -0.116 local terms energy: -61.427963 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -10.779 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -96.821899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.821899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.821899 (E_RNA) where: Base-Base interactions energy: -42.283 where: short stacking energy: -36.222 Base-Backbone interact. energy: -0.454 local terms energy: -54.084210 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -88.743062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.743062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.743062 (E_RNA) where: Base-Base interactions energy: -27.210 where: short stacking energy: -25.102 Base-Backbone interact. energy: -0.372 local terms energy: -61.160804 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -10.177 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: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -92.697404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.697404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.697404 (E_RNA) where: Base-Base interactions energy: -31.516 where: short stacking energy: -28.286 Base-Backbone interact. energy: -0.731 local terms energy: -60.450552 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -6.546 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: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -86.977663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.977663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.977663 (E_RNA) where: Base-Base interactions energy: -32.212 where: short stacking energy: -30.519 Base-Backbone interact. energy: -0.078 local terms energy: -54.687304 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -1.119 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: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -253.836755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.836755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.836755 (E_RNA) where: Base-Base interactions energy: -158.447 where: short stacking energy: -85.938 Base-Backbone interact. energy: -0.039 local terms energy: -95.350462 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -242.259736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.259736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.259736 (E_RNA) where: Base-Base interactions energy: -150.808 where: short stacking energy: -74.138 Base-Backbone interact. energy: -0.006 local terms energy: -91.446034 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -24.557 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: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -255.232374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.232374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.232374 (E_RNA) where: Base-Base interactions energy: -169.011 where: short stacking energy: -75.953 Base-Backbone interact. energy: -0.405 local terms energy: -85.816641 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -113.291709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.291709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.291709 (E_RNA) where: Base-Base interactions energy: -53.141 where: short stacking energy: -21.993 Base-Backbone interact. energy: 0.456 local terms energy: -60.607219 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -10.470 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -195.019542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.019542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.019542 (E_RNA) where: Base-Base interactions energy: -116.278 where: short stacking energy: -52.472 Base-Backbone interact. energy: -0.334 local terms energy: -78.407823 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -13.023 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: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -101.737168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.737168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.737168 (E_RNA) where: Base-Base interactions energy: -47.440 where: short stacking energy: -38.630 Base-Backbone interact. energy: 1.207 local terms energy: -55.504101 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -5.411 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: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -106.624598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.624598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.624598 (E_RNA) where: Base-Base interactions energy: -37.729 where: short stacking energy: -37.729 Base-Backbone interact. energy: -0.045 local terms energy: -68.849973 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -97.789796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.789796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.789796 (E_RNA) where: Base-Base interactions energy: -37.058 where: short stacking energy: -36.257 Base-Backbone interact. energy: -0.140 local terms energy: -60.591844 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -6.055 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -92.890838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.890838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.890838 (E_RNA) where: Base-Base interactions energy: -36.372 where: short stacking energy: -26.593 Base-Backbone interact. energy: -0.578 local terms energy: -55.940382 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -81.027166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.027166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.027166 (E_RNA) where: Base-Base interactions energy: -24.410 where: short stacking energy: -16.073 Base-Backbone interact. energy: -0.478 local terms energy: -56.138752 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: 0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -252.691566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.691566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.691566 (E_RNA) where: Base-Base interactions energy: -156.613 where: short stacking energy: -72.891 Base-Backbone interact. energy: -0.383 local terms energy: -95.695825 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -238.330818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.330818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.330818 (E_RNA) where: Base-Base interactions energy: -150.772 where: short stacking energy: -63.465 Base-Backbone interact. energy: -2.415 local terms energy: -85.143863 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -23.285 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: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -254.467900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.467900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.467900 (E_RNA) where: Base-Base interactions energy: -162.734 where: short stacking energy: -65.719 Base-Backbone interact. energy: -1.057 local terms energy: -90.677053 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -131.232933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.232933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.232933 (E_RNA) where: Base-Base interactions energy: -66.219 where: short stacking energy: -37.364 Base-Backbone interact. energy: -0.041 local terms energy: -64.973214 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -4.012 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: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -147.139155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.139155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.139155 (E_RNA) where: Base-Base interactions energy: -88.950 where: short stacking energy: -50.225 Base-Backbone interact. energy: 0.553 local terms energy: -58.742103 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -12.174 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -101.212263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.212263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.212263 (E_RNA) where: Base-Base interactions energy: -36.188 where: short stacking energy: -34.288 Base-Backbone interact. energy: -0.030 local terms energy: -64.993904 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -101.962317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.962317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.962317 (E_RNA) where: Base-Base interactions energy: -39.860 where: short stacking energy: -39.860 Base-Backbone interact. energy: -0.601 local terms energy: -61.501576 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -99.683068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.683068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.683068 (E_RNA) where: Base-Base interactions energy: -35.366 where: short stacking energy: -35.766 Base-Backbone interact. energy: -0.007 local terms energy: -64.310253 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -94.303839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.303839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.303839 (E_RNA) where: Base-Base interactions energy: -33.515 where: short stacking energy: -20.876 Base-Backbone interact. energy: -0.310 local terms energy: -60.479630 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -1.665 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: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -83.183209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.183209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.183209 (E_RNA) where: Base-Base interactions energy: -35.079 where: short stacking energy: -28.569 Base-Backbone interact. energy: -0.086 local terms energy: -48.017949 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -4.385 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: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -250.680798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.680798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.680798 (E_RNA) where: Base-Base interactions energy: -159.766 where: short stacking energy: -74.443 Base-Backbone interact. energy: -0.853 local terms energy: -90.061926 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -10.919 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: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -251.089941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.089941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.089941 (E_RNA) where: Base-Base interactions energy: -172.480 where: short stacking energy: -70.745 Base-Backbone interact. energy: -0.303 local terms energy: -78.307238 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -230.130105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.130105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.130105 (E_RNA) where: Base-Base interactions energy: -144.229 where: short stacking energy: -78.276 Base-Backbone interact. energy: -1.296 local terms energy: -84.604698 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -19.128 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: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -193.467473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.467473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.467473 (E_RNA) where: Base-Base interactions energy: -107.724 where: short stacking energy: -56.465 Base-Backbone interact. energy: -0.180 local terms energy: -85.563323 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -124.516448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.516448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.516448 (E_RNA) where: Base-Base interactions energy: -64.096 where: short stacking energy: -43.530 Base-Backbone interact. energy: 2.738 local terms energy: -63.157994 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -8.763 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: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -108.155754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.155754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.155754 (E_RNA) where: Base-Base interactions energy: -44.400 where: short stacking energy: -44.400 Base-Backbone interact. energy: -0.145 local terms energy: -63.610766 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -10.650 flat angles P-C4'-P energy: -11.210 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: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -92.277980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.277980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.277980 (E_RNA) where: Base-Base interactions energy: -31.231 where: short stacking energy: -25.241 Base-Backbone interact. energy: -0.282 local terms energy: -60.764979 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -0.625 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: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -130.072626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.072626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.072626 (E_RNA) where: Base-Base interactions energy: -67.062 where: short stacking energy: -42.997 Base-Backbone interact. energy: 0.800 local terms energy: -63.810383 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -7.913 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: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -93.301273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.301273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.301273 (E_RNA) where: Base-Base interactions energy: -35.009 where: short stacking energy: -35.009 Base-Backbone interact. energy: -0.042 local terms energy: -58.250393 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -6.948 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -76.758511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.758511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.758511 (E_RNA) where: Base-Base interactions energy: -32.213 where: short stacking energy: -26.397 Base-Backbone interact. energy: 0.356 local terms energy: -44.901570 where: bonds (distance) C4'-P energy: -10.394 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: 0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -269.570635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.570635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.570635 (E_RNA) where: Base-Base interactions energy: -179.742 where: short stacking energy: -73.294 Base-Backbone interact. energy: -0.520 local terms energy: -89.308265 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -247.776889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.776889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.776889 (E_RNA) where: Base-Base interactions energy: -159.761 where: short stacking energy: -69.780 Base-Backbone interact. energy: 0.085 local terms energy: -88.100350 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -222.949463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.949463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.949463 (E_RNA) where: Base-Base interactions energy: -130.156 where: short stacking energy: -83.761 Base-Backbone interact. energy: 0.046 local terms energy: -92.839405 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -193.395968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.395968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.395968 (E_RNA) where: Base-Base interactions energy: -118.070 where: short stacking energy: -64.898 Base-Backbone interact. energy: -0.014 local terms energy: -75.312041 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -16.098 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: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -120.771134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.771134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.771134 (E_RNA) where: Base-Base interactions energy: -52.617 where: short stacking energy: -52.255 Base-Backbone interact. energy: -0.048 local terms energy: -68.106297 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -109.331228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.331228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.331228 (E_RNA) where: Base-Base interactions energy: -58.220 where: short stacking energy: -32.238 Base-Backbone interact. energy: 0.950 local terms energy: -52.061861 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -0.584 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: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -126.748282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.748282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.748282 (E_RNA) where: Base-Base interactions energy: -72.158 where: short stacking energy: -21.763 Base-Backbone interact. energy: -0.313 local terms energy: -54.277250 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: 0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -95.234112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.234112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.234112 (E_RNA) where: Base-Base interactions energy: -38.239 where: short stacking energy: -34.747 Base-Backbone interact. energy: -0.387 local terms energy: -56.608032 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -1.192 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -82.295989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.295989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.295989 (E_RNA) where: Base-Base interactions energy: -34.579 where: short stacking energy: -25.096 Base-Backbone interact. energy: -0.243 local terms energy: -47.473786 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -1.864 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: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -85.612058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.612058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.612058 (E_RNA) where: Base-Base interactions energy: -27.853 where: short stacking energy: -20.337 Base-Backbone interact. energy: 0.479 local terms energy: -58.237752 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -7.782 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: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -265.376839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.376839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.376839 (E_RNA) where: Base-Base interactions energy: -177.497 where: short stacking energy: -74.831 Base-Backbone interact. energy: -0.622 local terms energy: -87.257593 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -251.685026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.685026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.685026 (E_RNA) where: Base-Base interactions energy: -159.312 where: short stacking energy: -80.728 Base-Backbone interact. energy: -0.003 local terms energy: -92.370153 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -236.468774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.468774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.468774 (E_RNA) where: Base-Base interactions energy: -147.349 where: short stacking energy: -73.306 Base-Backbone interact. energy: -0.104 local terms energy: -89.015519 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -180.602228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.602228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.602228 (E_RNA) where: Base-Base interactions energy: -117.887 where: short stacking energy: -55.615 Base-Backbone interact. energy: -0.230 local terms energy: -62.484879 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -8.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -128.532695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.532695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.532695 (E_RNA) where: Base-Base interactions energy: -56.082 where: short stacking energy: -44.296 Base-Backbone interact. energy: -1.478 local terms energy: -70.972318 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -10.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -99.972777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.972777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.972777 (E_RNA) where: Base-Base interactions energy: -38.047 where: short stacking energy: -30.280 Base-Backbone interact. energy: -0.243 local terms energy: -61.682900 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -7.075 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -104.252142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.252142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.252142 (E_RNA) where: Base-Base interactions energy: -42.920 where: short stacking energy: -34.984 Base-Backbone interact. energy: -0.376 local terms energy: -60.955958 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -93.774340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.774340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.774340 (E_RNA) where: Base-Base interactions energy: -32.537 where: short stacking energy: -31.852 Base-Backbone interact. energy: -0.025 local terms energy: -61.212295 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -88.659843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.659843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.659843 (E_RNA) where: Base-Base interactions energy: -31.936 where: short stacking energy: -22.350 Base-Backbone interact. energy: -0.160 local terms energy: -56.563315 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: -6.889 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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -93.670655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.670655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.670655 (E_RNA) where: Base-Base interactions energy: -37.990 where: short stacking energy: -21.101 Base-Backbone interact. energy: -0.611 local terms energy: -55.069834 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: 0.582 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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -252.074859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.074859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.074859 (E_RNA) where: Base-Base interactions energy: -164.353 where: short stacking energy: -71.760 Base-Backbone interact. energy: -0.682 local terms energy: -87.039653 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -21.287 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -263.797433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.797433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.797433 (E_RNA) where: Base-Base interactions energy: -174.117 where: short stacking energy: -73.946 Base-Backbone interact. energy: -0.150 local terms energy: -89.530946 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -245.384913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.384913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.384913 (E_RNA) where: Base-Base interactions energy: -158.521 where: short stacking energy: -75.143 Base-Backbone interact. energy: -0.001 local terms energy: -86.862083 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -181.092182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.092182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.092182 (E_RNA) where: Base-Base interactions energy: -117.661 where: short stacking energy: -54.550 Base-Backbone interact. energy: -0.012 local terms energy: -63.419338 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -10.559 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -6.667 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: 228 Temperature: 1.100000 Total energy: -124.552907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.552907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.552907 (E_RNA) where: Base-Base interactions energy: -70.784 where: short stacking energy: -28.869 Base-Backbone interact. energy: -0.450 local terms energy: -53.318329 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: 0.582 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: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -104.599326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.599326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.599326 (E_RNA) where: Base-Base interactions energy: -44.739 where: short stacking energy: -30.967 Base-Backbone interact. energy: 0.398 local terms energy: -60.258287 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -3.822 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: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -99.797837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.797837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.797837 (E_RNA) where: Base-Base interactions energy: -39.070 where: short stacking energy: -29.614 Base-Backbone interact. energy: 0.429 local terms energy: -61.156474 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -100.532984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.532984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.532984 (E_RNA) where: Base-Base interactions energy: -43.723 where: short stacking energy: -29.995 Base-Backbone interact. energy: -0.161 local terms energy: -56.649000 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -83.508050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.508050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.508050 (E_RNA) where: Base-Base interactions energy: -26.102 where: short stacking energy: -20.149 Base-Backbone interact. energy: -0.105 local terms energy: -57.301695 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: 5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -89.548836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.548836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.548836 (E_RNA) where: Base-Base interactions energy: -26.684 where: short stacking energy: -20.643 Base-Backbone interact. energy: 2.917 local terms energy: -65.781446 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -253.289881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.289881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.289881 (E_RNA) where: Base-Base interactions energy: -162.813 where: short stacking energy: -66.833 Base-Backbone interact. energy: -0.109 local terms energy: -90.368428 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -257.375312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.375312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.375312 (E_RNA) where: Base-Base interactions energy: -170.443 where: short stacking energy: -77.083 Base-Backbone interact. energy: -0.369 local terms energy: -86.563306 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -238.808132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.808132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.808132 (E_RNA) where: Base-Base interactions energy: -154.620 where: short stacking energy: -66.879 Base-Backbone interact. energy: -0.114 local terms energy: -84.074027 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -183.198519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.198519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.198519 (E_RNA) where: Base-Base interactions energy: -105.144 where: short stacking energy: -51.103 Base-Backbone interact. energy: -0.027 local terms energy: -78.027537 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -16.855 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -119.078853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.078853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.078853 (E_RNA) where: Base-Base interactions energy: -50.947 where: short stacking energy: -45.291 Base-Backbone interact. energy: -0.412 local terms energy: -67.720137 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -13.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -123.473454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.473454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.473454 (E_RNA) where: Base-Base interactions energy: -66.946 where: short stacking energy: -43.339 Base-Backbone interact. energy: 0.260 local terms energy: -56.787393 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -10.934 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -4.393 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: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -93.865728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.865728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.865728 (E_RNA) where: Base-Base interactions energy: -37.881 where: short stacking energy: -36.702 Base-Backbone interact. energy: -0.249 local terms energy: -55.735391 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -1.257 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: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -91.572526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.572526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.572526 (E_RNA) where: Base-Base interactions energy: -28.841 where: short stacking energy: -21.595 Base-Backbone interact. energy: 0.117 local terms energy: -62.848543 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -80.812632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.812632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.812632 (E_RNA) where: Base-Base interactions energy: -25.771 where: short stacking energy: -17.941 Base-Backbone interact. energy: -0.714 local terms energy: -54.327857 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -82.538802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.538802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.538802 (E_RNA) where: Base-Base interactions energy: -26.235 where: short stacking energy: -14.095 Base-Backbone interact. energy: 1.010 local terms energy: -57.313534 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -273.043503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.043503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.043503 (E_RNA) where: Base-Base interactions energy: -181.016 where: short stacking energy: -78.052 Base-Backbone interact. energy: -0.427 local terms energy: -91.600190 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -249.940921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.940921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.940921 (E_RNA) where: Base-Base interactions energy: -161.198 where: short stacking energy: -64.138 Base-Backbone interact. energy: -0.245 local terms energy: -88.497396 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -21.813 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: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -235.598863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.598863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.598863 (E_RNA) where: Base-Base interactions energy: -146.144 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.450 local terms energy: -89.004450 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -192.402822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.402822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.402822 (E_RNA) where: Base-Base interactions energy: -126.742 where: short stacking energy: -69.261 Base-Backbone interact. energy: -0.115 local terms energy: -65.545749 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -2.787 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: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -115.823583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.823583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.823583 (E_RNA) where: Base-Base interactions energy: -57.259 where: short stacking energy: -35.574 Base-Backbone interact. energy: -0.333 local terms energy: -58.231904 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -4.960 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -101.618936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.618936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.618936 (E_RNA) where: Base-Base interactions energy: -44.884 where: short stacking energy: -44.884 Base-Backbone interact. energy: -0.099 local terms energy: -56.635947 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -1.230 tors. eta vs tors. theta energy: -5.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -93.237439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.237439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.237439 (E_RNA) where: Base-Base interactions energy: -32.116 where: short stacking energy: -32.116 Base-Backbone interact. energy: 0.474 local terms energy: -61.595464 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -95.649599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.649599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.649599 (E_RNA) where: Base-Base interactions energy: -26.659 where: short stacking energy: -24.767 Base-Backbone interact. energy: -0.001 local terms energy: -68.989413 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -4.411 tors. eta vs tors. theta energy: -5.763 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: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -90.290706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.290706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.290706 (E_RNA) where: Base-Base interactions energy: -42.437 where: short stacking energy: -29.223 Base-Backbone interact. energy: -0.266 local terms energy: -47.588252 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -11.019 flat angles C4'-P-C4' energy: -10.069 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: 0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -78.645121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.645121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.645121 (E_RNA) where: Base-Base interactions energy: -29.009 where: short stacking energy: -17.785 Base-Backbone interact. energy: 0.914 local terms energy: -50.549825 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -10.884 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: 2.818 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: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -265.127852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.127852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.127852 (E_RNA) where: Base-Base interactions energy: -176.439 where: short stacking energy: -78.232 Base-Backbone interact. energy: -1.291 local terms energy: -87.397701 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -251.405584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.405584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.405584 (E_RNA) where: Base-Base interactions energy: -162.995 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.042 local terms energy: -88.367943 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -233.489106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.489106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.489106 (E_RNA) where: Base-Base interactions energy: -143.375 where: short stacking energy: -75.555 Base-Backbone interact. energy: -2.035 local terms energy: -88.079166 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -195.289218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.289218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.289218 (E_RNA) where: Base-Base interactions energy: -114.796 where: short stacking energy: -59.298 Base-Backbone interact. energy: -0.221 local terms energy: -80.272461 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -12.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -109.313123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.313123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.313123 (E_RNA) where: Base-Base interactions energy: -40.551 where: short stacking energy: -36.652 Base-Backbone interact. energy: -0.067 local terms energy: -68.694476 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -103.941590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.941590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.941590 (E_RNA) where: Base-Base interactions energy: -44.238 where: short stacking energy: -33.525 Base-Backbone interact. energy: -0.043 local terms energy: -59.660099 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -93.326497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.326497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.326497 (E_RNA) where: Base-Base interactions energy: -42.448 where: short stacking energy: -39.195 Base-Backbone interact. energy: -0.130 local terms energy: -50.748266 where: bonds (distance) C4'-P energy: -8.027 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -7.314 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -8.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -94.722367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.722367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.722367 (E_RNA) where: Base-Base interactions energy: -40.041 where: short stacking energy: -25.418 Base-Backbone interact. energy: -1.299 local terms energy: -53.382289 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -11.298 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -83.168645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.168645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.168645 (E_RNA) where: Base-Base interactions energy: -24.549 where: short stacking energy: -15.833 Base-Backbone interact. energy: -0.178 local terms energy: -58.441088 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -4.969 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: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -89.285449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.285449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.285449 (E_RNA) where: Base-Base interactions energy: -31.060 where: short stacking energy: -23.591 Base-Backbone interact. energy: -0.588 local terms energy: -57.637633 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -247.762423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.762423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.762423 (E_RNA) where: Base-Base interactions energy: -162.810 where: short stacking energy: -79.470 Base-Backbone interact. energy: -0.013 local terms energy: -84.939323 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -261.766538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.766538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.766538 (E_RNA) where: Base-Base interactions energy: -177.658 where: short stacking energy: -69.119 Base-Backbone interact. energy: -0.218 local terms energy: -83.890417 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -234.551718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.551718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.551718 (E_RNA) where: Base-Base interactions energy: -144.620 where: short stacking energy: -73.631 Base-Backbone interact. energy: -0.663 local terms energy: -89.268954 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -181.221300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.221300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.221300 (E_RNA) where: Base-Base interactions energy: -101.285 where: short stacking energy: -44.901 Base-Backbone interact. energy: -0.195 local terms energy: -79.741423 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -120.608695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.608695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.608695 (E_RNA) where: Base-Base interactions energy: -45.287 where: short stacking energy: -31.979 Base-Backbone interact. energy: -0.296 local terms energy: -75.026061 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -116.328334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.328334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.328334 (E_RNA) where: Base-Base interactions energy: -49.572 where: short stacking energy: -37.368 Base-Backbone interact. energy: -0.640 local terms energy: -66.116387 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -112.447870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.447870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.447870 (E_RNA) where: Base-Base interactions energy: -45.618 where: short stacking energy: -31.905 Base-Backbone interact. energy: -0.852 local terms energy: -65.978579 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: 1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -94.658876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.658876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.658876 (E_RNA) where: Base-Base interactions energy: -34.174 where: short stacking energy: -23.779 Base-Backbone interact. energy: -0.367 local terms energy: -60.118523 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -4.681 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: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -91.646812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.646812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.646812 (E_RNA) where: Base-Base interactions energy: -40.114 where: short stacking energy: -13.909 Base-Backbone interact. energy: -0.620 local terms energy: -50.912329 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: 2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -82.977574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.977574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.977574 (E_RNA) where: Base-Base interactions energy: -30.691 where: short stacking energy: -23.109 Base-Backbone interact. energy: -0.256 local terms energy: -52.030711 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -2.680 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -4.146 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: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -253.214980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.214980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.214980 (E_RNA) where: Base-Base interactions energy: -158.005 where: short stacking energy: -73.544 Base-Backbone interact. energy: -0.476 local terms energy: -94.733697 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -266.530938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.530938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.530938 (E_RNA) where: Base-Base interactions energy: -182.007 where: short stacking energy: -77.534 Base-Backbone interact. energy: 0.073 local terms energy: -84.597191 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -247.249358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.249358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.249358 (E_RNA) where: Base-Base interactions energy: -150.113 where: short stacking energy: -82.818 Base-Backbone interact. energy: -0.735 local terms energy: -96.401561 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -116.431179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.431179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.431179 (E_RNA) where: Base-Base interactions energy: -45.344 where: short stacking energy: -39.980 Base-Backbone interact. energy: -0.298 local terms energy: -70.789150 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -11.479 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: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -185.736714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.736714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.736714 (E_RNA) where: Base-Base interactions energy: -106.795 where: short stacking energy: -52.677 Base-Backbone interact. energy: 1.469 local terms energy: -80.410516 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -127.218002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.218002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.218002 (E_RNA) where: Base-Base interactions energy: -61.748 where: short stacking energy: -54.292 Base-Backbone interact. energy: -0.194 local terms energy: -65.276532 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -9.480 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: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -94.467711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.467711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.467711 (E_RNA) where: Base-Base interactions energy: -38.774 where: short stacking energy: -31.980 Base-Backbone interact. energy: 0.334 local terms energy: -56.027504 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -99.067534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.067534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.067534 (E_RNA) where: Base-Base interactions energy: -39.612 where: short stacking energy: -24.663 Base-Backbone interact. energy: -0.682 local terms energy: -58.773439 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -10.828 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -6.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -89.280788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.280788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.280788 (E_RNA) where: Base-Base interactions energy: -30.054 where: short stacking energy: -29.434 Base-Backbone interact. energy: -0.250 local terms energy: -58.976131 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -92.250864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.250864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.250864 (E_RNA) where: Base-Base interactions energy: -31.867 where: short stacking energy: -28.262 Base-Backbone interact. energy: -0.078 local terms energy: -60.305942 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -264.079830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.079830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.079830 (E_RNA) where: Base-Base interactions energy: -171.702 where: short stacking energy: -65.932 Base-Backbone interact. energy: -1.270 local terms energy: -91.108186 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -23.249 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: 234 Temperature: 0.950000 Total energy: -248.949338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.949338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.949338 (E_RNA) where: Base-Base interactions energy: -154.414 where: short stacking energy: -73.395 Base-Backbone interact. energy: 0.731 local terms energy: -95.265502 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -24.911 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -238.683103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.683103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.683103 (E_RNA) where: Base-Base interactions energy: -160.002 where: short stacking energy: -66.435 Base-Backbone interact. energy: -0.257 local terms energy: -78.424305 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -112.662813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.662813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.662813 (E_RNA) where: Base-Base interactions energy: -49.191 where: short stacking energy: -38.905 Base-Backbone interact. energy: 0.315 local terms energy: -63.786574 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -9.858 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -8.020 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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -196.030886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.030886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.030886 (E_RNA) where: Base-Base interactions energy: -115.040 where: short stacking energy: -70.301 Base-Backbone interact. energy: -0.007 local terms energy: -80.984123 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -96.587740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.587740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.587740 (E_RNA) where: Base-Base interactions energy: -36.917 where: short stacking energy: -32.697 Base-Backbone interact. energy: -0.235 local terms energy: -59.436256 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -7.990 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -103.688829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.688829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.688829 (E_RNA) where: Base-Base interactions energy: -48.908 where: short stacking energy: -26.133 Base-Backbone interact. energy: -0.950 local terms energy: -53.830667 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: 2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -107.271821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.271821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.271821 (E_RNA) where: Base-Base interactions energy: -39.748 where: short stacking energy: -39.006 Base-Backbone interact. energy: -0.115 local terms energy: -67.408859 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -11.655 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -95.906964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.906964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.906964 (E_RNA) where: Base-Base interactions energy: -40.199 where: short stacking energy: -38.033 Base-Backbone interact. energy: 2.772 local terms energy: -58.479999 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -81.055721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.055721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.055721 (E_RNA) where: Base-Base interactions energy: -22.106 where: short stacking energy: -13.214 Base-Backbone interact. energy: -0.223 local terms energy: -58.726517 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -9.684 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -1.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -266.733705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.733705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.733705 (E_RNA) where: Base-Base interactions energy: -175.081 where: short stacking energy: -76.742 Base-Backbone interact. energy: 1.711 local terms energy: -93.363814 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -239.067178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.067178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.067178 (E_RNA) where: Base-Base interactions energy: -149.959 where: short stacking energy: -72.631 Base-Backbone interact. energy: 0.880 local terms energy: -89.988847 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -238.077032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.077032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.077032 (E_RNA) where: Base-Base interactions energy: -152.837 where: short stacking energy: -69.500 Base-Backbone interact. energy: -0.203 local terms energy: -85.036947 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -197.425041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.425041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.425041 (E_RNA) where: Base-Base interactions energy: -122.448 where: short stacking energy: -58.418 Base-Backbone interact. energy: -0.138 local terms energy: -74.838749 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -20.146 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: 235 Temperature: 1.100000 Total energy: -114.092656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.092656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.092656 (E_RNA) where: Base-Base interactions energy: -49.229 where: short stacking energy: -47.393 Base-Backbone interact. energy: 0.131 local terms energy: -64.995272 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -108.094018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.094018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.094018 (E_RNA) where: Base-Base interactions energy: -35.971 where: short stacking energy: -32.541 Base-Backbone interact. energy: -0.137 local terms energy: -71.985488 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -11.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -91.111387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.111387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.111387 (E_RNA) where: Base-Base interactions energy: -37.418 where: short stacking energy: -19.125 Base-Backbone interact. energy: -1.057 local terms energy: -52.636997 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: 4.451 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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -96.829275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.829275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.829275 (E_RNA) where: Base-Base interactions energy: -42.823 where: short stacking energy: -27.153 Base-Backbone interact. energy: -1.311 local terms energy: -52.694561 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -11.051 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: 0.135 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: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -84.914837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.914837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.914837 (E_RNA) where: Base-Base interactions energy: -20.717 where: short stacking energy: -20.388 Base-Backbone interact. energy: -0.469 local terms energy: -63.728545 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: 1.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -77.521649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.521649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.521649 (E_RNA) where: Base-Base interactions energy: -22.473 where: short stacking energy: -18.177 Base-Backbone interact. energy: -0.104 local terms energy: -54.945089 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -268.246309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.246309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.246309 (E_RNA) where: Base-Base interactions energy: -181.232 where: short stacking energy: -79.098 Base-Backbone interact. energy: -0.275 local terms energy: -86.739509 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -20.560 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: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -254.850383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.850383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.850383 (E_RNA) where: Base-Base interactions energy: -163.239 where: short stacking energy: -71.181 Base-Backbone interact. energy: -1.283 local terms energy: -90.327504 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -25.401 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: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -235.740106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.740106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.740106 (E_RNA) where: Base-Base interactions energy: -153.572 where: short stacking energy: -67.626 Base-Backbone interact. energy: -0.091 local terms energy: -82.077915 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -195.815286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.815286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.815286 (E_RNA) where: Base-Base interactions energy: -116.429 where: short stacking energy: -65.634 Base-Backbone interact. energy: -0.013 local terms energy: -79.373086 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -159.740265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.740265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.740265 (E_RNA) where: Base-Base interactions energy: -91.147 where: short stacking energy: -50.311 Base-Backbone interact. energy: -0.060 local terms energy: -68.533347 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -11.542 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: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -121.125917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.125917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.125917 (E_RNA) where: Base-Base interactions energy: -55.860 where: short stacking energy: -30.084 Base-Backbone interact. energy: -0.177 local terms energy: -65.088411 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -5.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -99.221883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.221883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.221883 (E_RNA) where: Base-Base interactions energy: -45.100 where: short stacking energy: -25.420 Base-Backbone interact. energy: -0.488 local terms energy: -53.633818 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -98.154970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.154970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.154970 (E_RNA) where: Base-Base interactions energy: -41.698 where: short stacking energy: -38.647 Base-Backbone interact. energy: -0.096 local terms energy: -56.361629 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -5.632 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: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -104.847989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.847989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.847989 (E_RNA) where: Base-Base interactions energy: -51.264 where: short stacking energy: -24.808 Base-Backbone interact. energy: -0.440 local terms energy: -53.143936 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -10.364 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -5.539 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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -84.240914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.240914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.240914 (E_RNA) where: Base-Base interactions energy: -37.830 where: short stacking energy: -15.069 Base-Backbone interact. energy: -0.163 local terms energy: -46.246975 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -9.744 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -269.346639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.346639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.346639 (E_RNA) where: Base-Base interactions energy: -177.962 where: short stacking energy: -71.786 Base-Backbone interact. energy: -0.307 local terms energy: -91.077068 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -246.936437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.936437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.936437 (E_RNA) where: Base-Base interactions energy: -161.926 where: short stacking energy: -67.884 Base-Backbone interact. energy: -0.035 local terms energy: -84.975822 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -24.354 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -229.919071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.919071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.919071 (E_RNA) where: Base-Base interactions energy: -147.174 where: short stacking energy: -70.804 Base-Backbone interact. energy: -0.403 local terms energy: -82.341329 where: bonds (distance) C4'-P energy: -8.699 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -201.585747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.585747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.585747 (E_RNA) where: Base-Base interactions energy: -120.339 where: short stacking energy: -60.177 Base-Backbone interact. energy: -0.812 local terms energy: -80.434654 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -162.829090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.829090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.829090 (E_RNA) where: Base-Base interactions energy: -97.753 where: short stacking energy: -52.229 Base-Backbone interact. energy: 0.245 local terms energy: -65.321665 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -8.409 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: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -107.532995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.532995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.532995 (E_RNA) where: Base-Base interactions energy: -55.873 where: short stacking energy: -28.748 Base-Backbone interact. energy: -0.248 local terms energy: -51.411250 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -120.425489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.425489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.425489 (E_RNA) where: Base-Base interactions energy: -61.329 where: short stacking energy: -34.186 Base-Backbone interact. energy: -0.933 local terms energy: -58.163902 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -99.006824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.006824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.006824 (E_RNA) where: Base-Base interactions energy: -49.955 where: short stacking energy: -28.453 Base-Backbone interact. energy: -0.152 local terms energy: -48.899684 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -85.017163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.017163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.017163 (E_RNA) where: Base-Base interactions energy: -29.527 where: short stacking energy: -23.161 Base-Backbone interact. energy: -0.163 local terms energy: -55.327167 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -85.760189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.760189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.760189 (E_RNA) where: Base-Base interactions energy: -25.839 where: short stacking energy: -25.839 Base-Backbone interact. energy: -0.006 local terms energy: -59.914657 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -2.810 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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -267.636290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.636290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.636290 (E_RNA) where: Base-Base interactions energy: -178.679 where: short stacking energy: -74.705 Base-Backbone interact. energy: -0.724 local terms energy: -88.232799 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -243.030174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.030174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.030174 (E_RNA) where: Base-Base interactions energy: -150.130 where: short stacking energy: -78.561 Base-Backbone interact. energy: -0.019 local terms energy: -92.880686 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -11.908 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: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -236.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.030311 (E_RNA) where: Base-Base interactions energy: -147.982 where: short stacking energy: -78.767 Base-Backbone interact. energy: -0.066 local terms energy: -87.983104 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -27.183 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: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -198.445947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.445947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.445947 (E_RNA) where: Base-Base interactions energy: -109.987 where: short stacking energy: -60.842 Base-Backbone interact. energy: -0.041 local terms energy: -88.418096 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -150.115695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.115695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.115695 (E_RNA) where: Base-Base interactions energy: -80.876 where: short stacking energy: -50.182 Base-Backbone interact. energy: -0.443 local terms energy: -68.796757 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -112.300684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.300684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.300684 (E_RNA) where: Base-Base interactions energy: -45.104 where: short stacking energy: -35.695 Base-Backbone interact. energy: 1.475 local terms energy: -68.672372 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -10.286 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: 238 Temperature: 1.200000 Total energy: -107.199681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.199681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.199681 (E_RNA) where: Base-Base interactions energy: -40.958 where: short stacking energy: -39.480 Base-Backbone interact. energy: -0.242 local terms energy: -65.999597 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -101.272083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.272083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.272083 (E_RNA) where: Base-Base interactions energy: -33.878 where: short stacking energy: -31.561 Base-Backbone interact. energy: -0.165 local terms energy: -67.229075 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -9.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -81.107103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.107103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.107103 (E_RNA) where: Base-Base interactions energy: -31.199 where: short stacking energy: -31.199 Base-Backbone interact. energy: -0.138 local terms energy: -49.770167 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -3.579 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: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -90.340500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.340500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.340500 (E_RNA) where: Base-Base interactions energy: -33.476 where: short stacking energy: -20.823 Base-Backbone interact. energy: -0.279 local terms energy: -56.585515 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -7.823 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: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -273.509170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.509170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.509170 (E_RNA) where: Base-Base interactions energy: -181.587 where: short stacking energy: -71.002 Base-Backbone interact. energy: -1.102 local terms energy: -90.820191 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -22.904 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: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -242.504424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.504424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.504424 (E_RNA) where: Base-Base interactions energy: -157.137 where: short stacking energy: -73.256 Base-Backbone interact. energy: -0.005 local terms energy: -85.361913 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -23.423 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: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -242.674038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.674038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.674038 (E_RNA) where: Base-Base interactions energy: -152.392 where: short stacking energy: -77.666 Base-Backbone interact. energy: -0.013 local terms energy: -90.269103 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -193.509783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.509783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.509783 (E_RNA) where: Base-Base interactions energy: -113.326 where: short stacking energy: -58.711 Base-Backbone interact. energy: -0.149 local terms energy: -80.034670 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -178.129656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.129656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.129656 (E_RNA) where: Base-Base interactions energy: -100.496 where: short stacking energy: -42.748 Base-Backbone interact. energy: -0.083 local terms energy: -77.550594 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -11.705 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: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -111.264904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.264904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.264904 (E_RNA) where: Base-Base interactions energy: -47.484 where: short stacking energy: -39.064 Base-Backbone interact. energy: 0.190 local terms energy: -63.971710 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -4.317 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: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -95.140063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.140063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.140063 (E_RNA) where: Base-Base interactions energy: -31.727 where: short stacking energy: -28.818 Base-Backbone interact. energy: -0.185 local terms energy: -63.228625 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -99.894670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.894670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.894670 (E_RNA) where: Base-Base interactions energy: -46.362 where: short stacking energy: -46.362 Base-Backbone interact. energy: -0.207 local terms energy: -53.325590 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -3.268 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -81.504214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.504214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.504214 (E_RNA) where: Base-Base interactions energy: -28.023 where: short stacking energy: -21.449 Base-Backbone interact. energy: -0.204 local terms energy: -53.276630 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: 1.431 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: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -88.363885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.363885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.363885 (E_RNA) where: Base-Base interactions energy: -37.592 where: short stacking energy: -13.756 Base-Backbone interact. energy: -0.107 local terms energy: -50.664274 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: 0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -274.037726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.037726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.037726 (E_RNA) where: Base-Base interactions energy: -177.297 where: short stacking energy: -76.902 Base-Backbone interact. energy: -3.479 local terms energy: -93.261423 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -245.475981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.475981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.475981 (E_RNA) where: Base-Base interactions energy: -155.037 where: short stacking energy: -75.358 Base-Backbone interact. energy: -0.044 local terms energy: -90.395740 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -238.185521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.185521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.185521 (E_RNA) where: Base-Base interactions energy: -144.736 where: short stacking energy: -76.242 Base-Backbone interact. energy: -0.008 local terms energy: -93.440949 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -210.497013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.497013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.497013 (E_RNA) where: Base-Base interactions energy: -118.499 where: short stacking energy: -66.151 Base-Backbone interact. energy: -0.085 local terms energy: -91.913395 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -20.976 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: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -191.783319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.783319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.783319 (E_RNA) where: Base-Base interactions energy: -110.641 where: short stacking energy: -54.309 Base-Backbone interact. energy: -0.162 local terms energy: -80.980594 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -12.895 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: 240 Temperature: 1.150000 Total energy: -123.263044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.263044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.263044 (E_RNA) where: Base-Base interactions energy: -55.513 where: short stacking energy: -42.790 Base-Backbone interact. energy: 0.657 local terms energy: -68.407294 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -11.435 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: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -121.593095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.593095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.593095 (E_RNA) where: Base-Base interactions energy: -58.606 where: short stacking energy: -44.729 Base-Backbone interact. energy: -0.072 local terms energy: -62.915523 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -93.173118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.173118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.173118 (E_RNA) where: Base-Base interactions energy: -38.647 where: short stacking energy: -30.943 Base-Backbone interact. energy: -1.337 local terms energy: -53.188873 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: 0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -93.852485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.852485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.852485 (E_RNA) where: Base-Base interactions energy: -31.492 where: short stacking energy: -18.656 Base-Backbone interact. energy: 0.526 local terms energy: -62.885653 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -83.228928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.228928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.228928 (E_RNA) where: Base-Base interactions energy: -31.588 where: short stacking energy: -29.004 Base-Backbone interact. energy: -0.164 local terms energy: -51.476532 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -8.768 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -261.035630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.035630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.035630 (E_RNA) where: Base-Base interactions energy: -169.165 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.810 local terms energy: -91.060746 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -21.756 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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -242.815703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.815703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.815703 (E_RNA) where: Base-Base interactions energy: -155.992 where: short stacking energy: -78.918 Base-Backbone interact. energy: -0.003 local terms energy: -86.820630 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -245.296654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.296654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.296654 (E_RNA) where: Base-Base interactions energy: -157.397 where: short stacking energy: -76.801 Base-Backbone interact. energy: 0.115 local terms energy: -88.014555 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -187.264536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.264536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.264536 (E_RNA) where: Base-Base interactions energy: -109.054 where: short stacking energy: -46.104 Base-Backbone interact. energy: -0.514 local terms energy: -77.696528 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -193.387663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.387663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.387663 (E_RNA) where: Base-Base interactions energy: -115.357 where: short stacking energy: -57.760 Base-Backbone interact. energy: -0.006 local terms energy: -78.024735 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -102.345026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.345026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.345026 (E_RNA) where: Base-Base interactions energy: -38.477 where: short stacking energy: -33.475 Base-Backbone interact. energy: 0.290 local terms energy: -64.157495 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -7.249 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: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -100.721099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.721099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.721099 (E_RNA) where: Base-Base interactions energy: -42.995 where: short stacking energy: -37.497 Base-Backbone interact. energy: -1.383 local terms energy: -56.342927 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -8.057 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -6.395 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: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -98.956038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.956038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.956038 (E_RNA) where: Base-Base interactions energy: -41.872 where: short stacking energy: -31.202 Base-Backbone interact. energy: -0.089 local terms energy: -56.994592 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -7.710 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: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -79.579923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.579923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.579923 (E_RNA) where: Base-Base interactions energy: -27.009 where: short stacking energy: -21.243 Base-Backbone interact. energy: -0.261 local terms energy: -52.310131 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: 3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -88.617921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.617921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.617921 (E_RNA) where: Base-Base interactions energy: -28.528 where: short stacking energy: -29.946 Base-Backbone interact. energy: -0.253 local terms energy: -59.836915 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -1.662 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: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -264.534251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.534251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.534251 (E_RNA) where: Base-Base interactions energy: -173.993 where: short stacking energy: -78.113 Base-Backbone interact. energy: -0.540 local terms energy: -90.001406 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -246.127895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.127895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.127895 (E_RNA) where: Base-Base interactions energy: -150.450 where: short stacking energy: -77.314 Base-Backbone interact. energy: -0.012 local terms energy: -95.665997 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -26.564 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: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -194.855689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.855689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.855689 (E_RNA) where: Base-Base interactions energy: -121.254 where: short stacking energy: -61.047 Base-Backbone interact. energy: -0.790 local terms energy: -72.811841 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -12.330 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: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -216.764786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.764786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.764786 (E_RNA) where: Base-Base interactions energy: -138.979 where: short stacking energy: -67.306 Base-Backbone interact. energy: -0.039 local terms energy: -77.747127 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -180.141377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.141377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.141377 (E_RNA) where: Base-Base interactions energy: -108.398 where: short stacking energy: -57.152 Base-Backbone interact. energy: -1.082 local terms energy: -70.661701 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -15.428 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -109.282482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.282482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.282482 (E_RNA) where: Base-Base interactions energy: -38.036 where: short stacking energy: -34.222 Base-Backbone interact. energy: 0.192 local terms energy: -71.437751 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -94.137857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.137857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.137857 (E_RNA) where: Base-Base interactions energy: -44.280 where: short stacking energy: -23.506 Base-Backbone interact. energy: -0.591 local terms energy: -49.267175 where: bonds (distance) C4'-P energy: -7.585 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: 1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -93.423544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.423544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.423544 (E_RNA) where: Base-Base interactions energy: -36.594 where: short stacking energy: -28.712 Base-Backbone interact. energy: -1.473 local terms energy: -55.356956 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -10.026 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -4.920 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: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -94.770737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.770737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.770737 (E_RNA) where: Base-Base interactions energy: -39.592 where: short stacking energy: -32.686 Base-Backbone interact. energy: -0.278 local terms energy: -54.900796 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -84.891976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.891976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.891976 (E_RNA) where: Base-Base interactions energy: -32.580 where: short stacking energy: -15.227 Base-Backbone interact. energy: -0.223 local terms energy: -52.089497 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -3.241 tors. eta vs tors. theta energy: -5.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -265.909506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.909506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.909506 (E_RNA) where: Base-Base interactions energy: -183.999 where: short stacking energy: -80.443 Base-Backbone interact. energy: -0.312 local terms energy: -81.597835 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -22.848 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: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -243.679998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.679998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.679998 (E_RNA) where: Base-Base interactions energy: -148.820 where: short stacking energy: -80.720 Base-Backbone interact. energy: -0.003 local terms energy: -94.856828 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -25.872 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: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -187.345166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.345166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.345166 (E_RNA) where: Base-Base interactions energy: -109.886 where: short stacking energy: -65.515 Base-Backbone interact. energy: -0.083 local terms energy: -77.375577 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -17.530 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -215.996574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.996574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.996574 (E_RNA) where: Base-Base interactions energy: -135.707 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.150 local terms energy: -80.139533 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -195.942465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.942465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.942465 (E_RNA) where: Base-Base interactions energy: -114.585 where: short stacking energy: -69.275 Base-Backbone interact. energy: -0.085 local terms energy: -81.273345 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -121.436679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.436679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.436679 (E_RNA) where: Base-Base interactions energy: -56.660 where: short stacking energy: -44.566 Base-Backbone interact. energy: 0.125 local terms energy: -64.902234 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -3.275 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -103.036169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.036169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.036169 (E_RNA) where: Base-Base interactions energy: -40.246 where: short stacking energy: -32.528 Base-Backbone interact. energy: -0.640 local terms energy: -62.150458 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -9.277 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -5.656 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: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -101.538292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.538292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.538292 (E_RNA) where: Base-Base interactions energy: -37.351 where: short stacking energy: -37.351 Base-Backbone interact. energy: 0.010 local terms energy: -64.197767 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -79.419750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.419750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.419750 (E_RNA) where: Base-Base interactions energy: -32.506 where: short stacking energy: -17.560 Base-Backbone interact. energy: -0.931 local terms energy: -45.982325 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: 3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -81.729363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.729363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.729363 (E_RNA) where: Base-Base interactions energy: -33.183 where: short stacking energy: -27.181 Base-Backbone interact. energy: -0.175 local terms energy: -48.371091 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -1.852 tors. eta vs tors. theta energy: 0.625 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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -258.960042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.960042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.960042 (E_RNA) where: Base-Base interactions energy: -166.660 where: short stacking energy: -64.541 Base-Backbone interact. energy: -1.048 local terms energy: -91.252229 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -246.221787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.221787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.221787 (E_RNA) where: Base-Base interactions energy: -150.707 where: short stacking energy: -76.488 Base-Backbone interact. energy: -0.003 local terms energy: -95.511934 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -205.717320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.717320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.717320 (E_RNA) where: Base-Base interactions energy: -123.597 where: short stacking energy: -65.788 Base-Backbone interact. energy: -0.135 local terms energy: -81.985965 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -15.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -167.239343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.239343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.239343 (E_RNA) where: Base-Base interactions energy: -98.817 where: short stacking energy: -34.804 Base-Backbone interact. energy: -0.182 local terms energy: -68.240382 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -10.546 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -13.253 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -184.498146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.498146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.498146 (E_RNA) where: Base-Base interactions energy: -108.649 where: short stacking energy: -53.326 Base-Backbone interact. energy: -1.025 local terms energy: -74.823791 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -13.165 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: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -131.268616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.268616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.268616 (E_RNA) where: Base-Base interactions energy: -55.262 where: short stacking energy: -55.262 Base-Backbone interact. energy: -0.069 local terms energy: -75.938113 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -10.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -119.175419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.175419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.175419 (E_RNA) where: Base-Base interactions energy: -53.974 where: short stacking energy: -31.269 Base-Backbone interact. energy: -0.167 local terms energy: -65.034188 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -94.460272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.460272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.460272 (E_RNA) where: Base-Base interactions energy: -39.714 where: short stacking energy: -26.479 Base-Backbone interact. energy: -0.227 local terms energy: -54.519523 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -7.360 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: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -96.051955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.051955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.051955 (E_RNA) where: Base-Base interactions energy: -30.298 where: short stacking energy: -30.298 Base-Backbone interact. energy: -0.148 local terms energy: -65.606022 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -85.600937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.600937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.600937 (E_RNA) where: Base-Base interactions energy: -26.479 where: short stacking energy: -26.479 Base-Backbone interact. energy: -0.209 local terms energy: -58.912792 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: 1.289 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: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -261.872305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.872305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.872305 (E_RNA) where: Base-Base interactions energy: -177.440 where: short stacking energy: -77.436 Base-Backbone interact. energy: -0.322 local terms energy: -84.110597 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -20.658 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: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -237.563969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.563969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.563969 (E_RNA) where: Base-Base interactions energy: -143.485 where: short stacking energy: -68.869 Base-Backbone interact. energy: -0.113 local terms energy: -93.966035 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -208.614941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.614941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.614941 (E_RNA) where: Base-Base interactions energy: -133.492 where: short stacking energy: -60.150 Base-Backbone interact. energy: 0.133 local terms energy: -75.256609 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -10.652 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: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -181.913924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.913924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.913924 (E_RNA) where: Base-Base interactions energy: -111.179 where: short stacking energy: -54.357 Base-Backbone interact. energy: 0.845 local terms energy: -71.579356 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -14.364 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: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -171.012233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.012233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.012233 (E_RNA) where: Base-Base interactions energy: -91.075 where: short stacking energy: -59.041 Base-Backbone interact. energy: -0.125 local terms energy: -79.812514 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -19.629 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: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -111.541965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.541965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.541965 (E_RNA) where: Base-Base interactions energy: -48.316 where: short stacking energy: -42.837 Base-Backbone interact. energy: -0.088 local terms energy: -63.138279 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -108.343631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.343631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.343631 (E_RNA) where: Base-Base interactions energy: -46.219 where: short stacking energy: -38.218 Base-Backbone interact. energy: -0.091 local terms energy: -62.034256 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: 3.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -88.362200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.362200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.362200 (E_RNA) where: Base-Base interactions energy: -33.722 where: short stacking energy: -31.800 Base-Backbone interact. energy: -0.406 local terms energy: -54.234495 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -2.278 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -85.602805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.602805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.602805 (E_RNA) where: Base-Base interactions energy: -22.878 where: short stacking energy: -21.771 Base-Backbone interact. energy: -0.301 local terms energy: -62.424364 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: 1.260 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: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -84.470883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.470883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.470883 (E_RNA) where: Base-Base interactions energy: -29.137 where: short stacking energy: -28.308 Base-Backbone interact. energy: -0.211 local terms energy: -55.123538 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -264.047557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.047557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.047557 (E_RNA) where: Base-Base interactions energy: -178.367 where: short stacking energy: -70.546 Base-Backbone interact. energy: -1.500 local terms energy: -84.180950 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -253.570915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.570915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.570915 (E_RNA) where: Base-Base interactions energy: -162.710 where: short stacking energy: -75.336 Base-Backbone interact. energy: -0.471 local terms energy: -90.389392 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -199.131193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.131193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.131193 (E_RNA) where: Base-Base interactions energy: -114.714 where: short stacking energy: -62.625 Base-Backbone interact. energy: -0.345 local terms energy: -84.072165 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -14.790 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: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -221.961877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.961877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.961877 (E_RNA) where: Base-Base interactions energy: -137.224 where: short stacking energy: -63.578 Base-Backbone interact. energy: -0.204 local terms energy: -84.533405 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -167.222007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.222007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.222007 (E_RNA) where: Base-Base interactions energy: -89.664 where: short stacking energy: -48.431 Base-Backbone interact. energy: -0.136 local terms energy: -77.421915 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -12.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -114.662856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.662856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.662856 (E_RNA) where: Base-Base interactions energy: -57.709 where: short stacking energy: -38.646 Base-Backbone interact. energy: -0.733 local terms energy: -56.220357 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -93.428618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.428618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.428618 (E_RNA) where: Base-Base interactions energy: -29.947 where: short stacking energy: -26.331 Base-Backbone interact. energy: -0.210 local terms energy: -63.271566 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -96.444670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.444670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.444670 (E_RNA) where: Base-Base interactions energy: -34.325 where: short stacking energy: -33.292 Base-Backbone interact. energy: -0.216 local terms energy: -61.904331 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -11.896 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) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -86.206214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.206214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.206214 (E_RNA) where: Base-Base interactions energy: -37.573 where: short stacking energy: -37.573 Base-Backbone interact. energy: -0.108 local terms energy: -48.525090 where: bonds (distance) C4'-P energy: -8.923 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -1.863 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -87.600429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.600429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.600429 (E_RNA) where: Base-Base interactions energy: -29.863 where: short stacking energy: -26.614 Base-Backbone interact. energy: -0.028 local terms energy: -57.709019 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: 1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -275.403009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.403009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.403009 (E_RNA) where: Base-Base interactions energy: -182.784 where: short stacking energy: -70.091 Base-Backbone interact. energy: -1.013 local terms energy: -91.606232 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -21.224 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -241.649226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.649226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.649226 (E_RNA) where: Base-Base interactions energy: -157.008 where: short stacking energy: -75.837 Base-Backbone interact. energy: -0.546 local terms energy: -84.095595 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -21.936 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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -205.524316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.524316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.524316 (E_RNA) where: Base-Base interactions energy: -122.251 where: short stacking energy: -60.965 Base-Backbone interact. energy: -0.221 local terms energy: -83.052622 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -252.858884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.858884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.858884 (E_RNA) where: Base-Base interactions energy: -158.380 where: short stacking energy: -75.658 Base-Backbone interact. energy: -0.567 local terms energy: -93.911596 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -158.543575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.543575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.543575 (E_RNA) where: Base-Base interactions energy: -96.491 where: short stacking energy: -35.197 Base-Backbone interact. energy: -0.307 local terms energy: -61.745676 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -9.931 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -6.604 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: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -140.685090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.685090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.685090 (E_RNA) where: Base-Base interactions energy: -69.748 where: short stacking energy: -41.822 Base-Backbone interact. energy: -0.000 local terms energy: -70.936476 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -5.778 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: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -103.615487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.615487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.615487 (E_RNA) where: Base-Base interactions energy: -44.665 where: short stacking energy: -38.460 Base-Backbone interact. energy: -0.570 local terms energy: -58.380520 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -104.343741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.343741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.343741 (E_RNA) where: Base-Base interactions energy: -47.299 where: short stacking energy: -32.797 Base-Backbone interact. energy: -0.408 local terms energy: -56.636846 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: 0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -94.884740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.884740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.884740 (E_RNA) where: Base-Base interactions energy: -35.925 where: short stacking energy: -32.937 Base-Backbone interact. energy: -0.008 local terms energy: -58.952110 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -7.641 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: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -79.761088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.761088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.761088 (E_RNA) where: Base-Base interactions energy: -27.223 where: short stacking energy: -25.556 Base-Backbone interact. energy: -0.471 local terms energy: -52.066755 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -248.928413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.928413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.928413 (E_RNA) where: Base-Base interactions energy: -152.967 where: short stacking energy: -86.168 Base-Backbone interact. energy: -0.011 local terms energy: -95.949873 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -268.868548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.868548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.868548 (E_RNA) where: Base-Base interactions energy: -182.500 where: short stacking energy: -78.252 Base-Backbone interact. energy: 0.635 local terms energy: -87.003761 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -226.489688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.489688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.489688 (E_RNA) where: Base-Base interactions energy: -149.185 where: short stacking energy: -75.853 Base-Backbone interact. energy: -0.128 local terms energy: -77.177031 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -191.833921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.833921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.833921 (E_RNA) where: Base-Base interactions energy: -110.972 where: short stacking energy: -60.227 Base-Backbone interact. energy: -0.099 local terms energy: -80.763110 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -18.195 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: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -152.292942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.292942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.292942 (E_RNA) where: Base-Base interactions energy: -83.931 where: short stacking energy: -47.982 Base-Backbone interact. energy: 0.008 local terms energy: -68.370028 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -9.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -150.002989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.002989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.002989 (E_RNA) where: Base-Base interactions energy: -82.232 where: short stacking energy: -51.283 Base-Backbone interact. energy: -0.253 local terms energy: -67.517671 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -12.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -118.562813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.562813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.562813 (E_RNA) where: Base-Base interactions energy: -50.006 where: short stacking energy: -26.769 Base-Backbone interact. energy: 0.673 local terms energy: -69.229570 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -97.243707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.243707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.243707 (E_RNA) where: Base-Base interactions energy: -33.615 where: short stacking energy: -33.432 Base-Backbone interact. energy: -0.104 local terms energy: -63.524747 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -91.835831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.835831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.835831 (E_RNA) where: Base-Base interactions energy: -34.056 where: short stacking energy: -23.083 Base-Backbone interact. energy: 0.861 local terms energy: -58.640532 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -77.394423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.394423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.394423 (E_RNA) where: Base-Base interactions energy: -21.830 where: short stacking energy: -21.824 Base-Backbone interact. energy: -0.277 local terms energy: -55.287769 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: 0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -243.055489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.055489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.055489 (E_RNA) where: Base-Base interactions energy: -148.305 where: short stacking energy: -78.410 Base-Backbone interact. energy: -0.011 local terms energy: -94.739631 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -257.035271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.035271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.035271 (E_RNA) where: Base-Base interactions energy: -162.656 where: short stacking energy: -70.049 Base-Backbone interact. energy: -0.366 local terms energy: -94.012941 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -219.517589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.517589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.517589 (E_RNA) where: Base-Base interactions energy: -140.746 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.379 local terms energy: -78.392710 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -197.522920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.522920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.522920 (E_RNA) where: Base-Base interactions energy: -115.794 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.031 local terms energy: -81.698149 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -18.037 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: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -148.965615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.965615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.965615 (E_RNA) where: Base-Base interactions energy: -75.357 where: short stacking energy: -46.389 Base-Backbone interact. energy: -0.084 local terms energy: -73.525170 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -132.036799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.036799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.036799 (E_RNA) where: Base-Base interactions energy: -78.218 where: short stacking energy: -29.176 Base-Backbone interact. energy: -0.324 local terms energy: -53.494807 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -112.391490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.391490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.391490 (E_RNA) where: Base-Base interactions energy: -49.157 where: short stacking energy: -29.127 Base-Backbone interact. energy: -0.078 local terms energy: -63.157356 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -88.597986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.597986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.597986 (E_RNA) where: Base-Base interactions energy: -28.052 where: short stacking energy: -22.855 Base-Backbone interact. energy: -0.538 local terms energy: -60.007768 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: 1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -95.676516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.676516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.676516 (E_RNA) where: Base-Base interactions energy: -44.204 where: short stacking energy: -34.738 Base-Backbone interact. energy: -0.265 local terms energy: -51.207356 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -3.243 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: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -91.587092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.587092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.587092 (E_RNA) where: Base-Base interactions energy: -30.691 where: short stacking energy: -19.052 Base-Backbone interact. energy: 0.436 local terms energy: -61.332349 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -265.168538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.168538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.168538 (E_RNA) where: Base-Base interactions energy: -183.418 where: short stacking energy: -80.693 Base-Backbone interact. energy: -0.505 local terms energy: -81.244745 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -241.410262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.410262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.410262 (E_RNA) where: Base-Base interactions energy: -153.142 where: short stacking energy: -78.331 Base-Backbone interact. energy: -1.028 local terms energy: -87.239615 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -237.300005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.300005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.300005 (E_RNA) where: Base-Base interactions energy: -153.933 where: short stacking energy: -67.424 Base-Backbone interact. energy: -0.244 local terms energy: -83.122541 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -24.209 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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -184.463239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.463239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.463239 (E_RNA) where: Base-Base interactions energy: -112.155 where: short stacking energy: -55.595 Base-Backbone interact. energy: 0.253 local terms energy: -72.561885 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -149.177395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.177395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.177395 (E_RNA) where: Base-Base interactions energy: -87.537 where: short stacking energy: -44.412 Base-Backbone interact. energy: -0.576 local terms energy: -61.063906 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -11.873 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: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -145.479775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.479775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.479775 (E_RNA) where: Base-Base interactions energy: -82.787 where: short stacking energy: -43.211 Base-Backbone interact. energy: -0.770 local terms energy: -61.922277 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -105.941309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.941309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.941309 (E_RNA) where: Base-Base interactions energy: -42.142 where: short stacking energy: -37.066 Base-Backbone interact. energy: -0.161 local terms energy: -63.637637 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -10.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -87.793107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.793107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.793107 (E_RNA) where: Base-Base interactions energy: -30.125 where: short stacking energy: -29.859 Base-Backbone interact. energy: -0.401 local terms energy: -57.266972 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -10.089 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: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -87.305284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.305284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.305284 (E_RNA) where: Base-Base interactions energy: -34.018 where: short stacking energy: -33.875 Base-Backbone interact. energy: -0.464 local terms energy: -52.823017 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -8.773 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -81.198860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.198860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.198860 (E_RNA) where: Base-Base interactions energy: -34.266 where: short stacking energy: -13.979 Base-Backbone interact. energy: -0.603 local terms energy: -46.330752 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: 6.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -259.153562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.153562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.153562 (E_RNA) where: Base-Base interactions energy: -169.999 where: short stacking energy: -68.841 Base-Backbone interact. energy: -0.521 local terms energy: -88.634443 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -252.714339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.714339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.714339 (E_RNA) where: Base-Base interactions energy: -153.658 where: short stacking energy: -84.843 Base-Backbone interact. energy: -0.005 local terms energy: -99.051539 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -237.463483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.463483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.463483 (E_RNA) where: Base-Base interactions energy: -154.491 where: short stacking energy: -72.939 Base-Backbone interact. energy: 0.156 local terms energy: -83.128362 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -186.934132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.934132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.934132 (E_RNA) where: Base-Base interactions energy: -115.198 where: short stacking energy: -57.821 Base-Backbone interact. energy: -0.111 local terms energy: -71.624527 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -149.255488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.255488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.255488 (E_RNA) where: Base-Base interactions energy: -91.452 where: short stacking energy: -55.296 Base-Backbone interact. energy: -0.093 local terms energy: -57.710448 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -122.042126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.042126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.042126 (E_RNA) where: Base-Base interactions energy: -58.821 where: short stacking energy: -33.485 Base-Backbone interact. energy: -0.313 local terms energy: -62.908529 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -6.743 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: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -90.891495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.891495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.891495 (E_RNA) where: Base-Base interactions energy: -40.288 where: short stacking energy: -26.591 Base-Backbone interact. energy: -1.083 local terms energy: -49.519921 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -12.227 flat angles C4'-P-C4' energy: -10.189 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: 0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -89.881830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.881830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.881830 (E_RNA) where: Base-Base interactions energy: -37.483 where: short stacking energy: -23.575 Base-Backbone interact. energy: -0.232 local terms energy: -52.166669 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: 2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -86.068720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.068720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.068720 (E_RNA) where: Base-Base interactions energy: -27.198 where: short stacking energy: -17.997 Base-Backbone interact. energy: -0.747 local terms energy: -58.123119 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -76.718869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.718869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.718869 (E_RNA) where: Base-Base interactions energy: -27.821 where: short stacking energy: -26.454 Base-Backbone interact. energy: 0.483 local terms energy: -49.381325 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: 2.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -248.463224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.463224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.463224 (E_RNA) where: Base-Base interactions energy: -157.102 where: short stacking energy: -75.763 Base-Backbone interact. energy: -0.100 local terms energy: -91.261438 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -24.557 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: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -257.197939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.197939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.197939 (E_RNA) where: Base-Base interactions energy: -175.931 where: short stacking energy: -65.867 Base-Backbone interact. energy: -1.888 local terms energy: -79.379143 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -242.637898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.637898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.637898 (E_RNA) where: Base-Base interactions energy: -155.164 where: short stacking energy: -81.691 Base-Backbone interact. energy: -0.000 local terms energy: -87.473801 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -27.415 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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -207.444586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.444586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.444586 (E_RNA) where: Base-Base interactions energy: -136.162 where: short stacking energy: -65.868 Base-Backbone interact. energy: -0.059 local terms energy: -71.223541 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -13.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -158.938180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.938180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.938180 (E_RNA) where: Base-Base interactions energy: -89.079 where: short stacking energy: -57.816 Base-Backbone interact. energy: -0.467 local terms energy: -69.392678 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -8.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -112.485780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.485780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.485780 (E_RNA) where: Base-Base interactions energy: -37.125 where: short stacking energy: -34.516 Base-Backbone interact. energy: -0.804 local terms energy: -74.557292 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -91.958189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.958189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.958189 (E_RNA) where: Base-Base interactions energy: -33.340 where: short stacking energy: -24.031 Base-Backbone interact. energy: -0.498 local terms energy: -58.120957 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -1.854 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: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -96.674367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.674367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.674367 (E_RNA) where: Base-Base interactions energy: -34.273 where: short stacking energy: -34.273 Base-Backbone interact. energy: -0.101 local terms energy: -62.301010 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -90.656123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.656123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.656123 (E_RNA) where: Base-Base interactions energy: -32.147 where: short stacking energy: -30.999 Base-Backbone interact. energy: -0.135 local terms energy: -58.373710 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -3.633 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: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -81.539487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.539487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.539487 (E_RNA) where: Base-Base interactions energy: -22.431 where: short stacking energy: -22.431 Base-Backbone interact. energy: -0.078 local terms energy: -59.030782 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -254.866249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.866249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.866249 (E_RNA) where: Base-Base interactions energy: -156.906 where: short stacking energy: -72.259 Base-Backbone interact. energy: -0.160 local terms energy: -97.800094 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -261.049924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.049924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.049924 (E_RNA) where: Base-Base interactions energy: -181.245 where: short stacking energy: -66.560 Base-Backbone interact. energy: -1.278 local terms energy: -78.527254 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -231.579534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.579534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.579534 (E_RNA) where: Base-Base interactions energy: -148.774 where: short stacking energy: -65.029 Base-Backbone interact. energy: -0.048 local terms energy: -82.757468 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -18.113 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: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -197.175309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.175309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.175309 (E_RNA) where: Base-Base interactions energy: -110.163 where: short stacking energy: -57.940 Base-Backbone interact. energy: -0.135 local terms energy: -86.877084 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -157.703170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.703170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.703170 (E_RNA) where: Base-Base interactions energy: -97.344 where: short stacking energy: -57.970 Base-Backbone interact. energy: 0.187 local terms energy: -60.546497 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -7.855 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -97.049056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.049056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.049056 (E_RNA) where: Base-Base interactions energy: -33.905 where: short stacking energy: -33.905 Base-Backbone interact. energy: -0.180 local terms energy: -62.964308 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -6.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -99.269054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.269054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.269054 (E_RNA) where: Base-Base interactions energy: -36.106 where: short stacking energy: -16.096 Base-Backbone interact. energy: -0.269 local terms energy: -62.894200 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: 2.823 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: 253 Temperature: 1.250000 Total energy: -90.997657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.997657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.997657 (E_RNA) where: Base-Base interactions energy: -43.330 where: short stacking energy: -23.928 Base-Backbone interact. energy: -0.473 local terms energy: -47.194469 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: 0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -90.589573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.589573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.589573 (E_RNA) where: Base-Base interactions energy: -39.447 where: short stacking energy: -33.354 Base-Backbone interact. energy: -0.168 local terms energy: -50.974727 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -8.970 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -4.144 tors. eta vs tors. theta energy: -3.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -103.964459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.964459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.964459 (E_RNA) where: Base-Base interactions energy: -56.898 where: short stacking energy: -28.889 Base-Backbone interact. energy: -1.067 local terms energy: -45.999975 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: 0.437 tors. eta vs tors. theta energy: 0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -263.385217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.385217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.385217 (E_RNA) where: Base-Base interactions energy: -179.341 where: short stacking energy: -68.161 Base-Backbone interact. energy: -0.696 local terms energy: -83.347634 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -17.846 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: 254 Temperature: 0.950000 Total energy: -249.289844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.289844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.289844 (E_RNA) where: Base-Base interactions energy: -151.579 where: short stacking energy: -69.142 Base-Backbone interact. energy: -0.093 local terms energy: -97.618520 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -22.756 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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -256.059827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.059827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.059827 (E_RNA) where: Base-Base interactions energy: -155.273 where: short stacking energy: -80.634 Base-Backbone interact. energy: -0.001 local terms energy: -100.786150 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -199.006799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.006799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.006799 (E_RNA) where: Base-Base interactions energy: -122.040 where: short stacking energy: -71.760 Base-Backbone interact. energy: -0.191 local terms energy: -76.776449 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -120.024568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.024568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.024568 (E_RNA) where: Base-Base interactions energy: -73.193 where: short stacking energy: -27.464 Base-Backbone interact. energy: -0.803 local terms energy: -46.028955 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -3.233 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -149.622740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.622740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.622740 (E_RNA) where: Base-Base interactions energy: -86.239 where: short stacking energy: -47.108 Base-Backbone interact. energy: -0.221 local terms energy: -63.162333 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -9.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -112.054227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.054227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.054227 (E_RNA) where: Base-Base interactions energy: -56.966 where: short stacking energy: -29.776 Base-Backbone interact. energy: -0.231 local terms energy: -54.856810 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -98.818301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.818301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.818301 (E_RNA) where: Base-Base interactions energy: -44.660 where: short stacking energy: -40.081 Base-Backbone interact. energy: -0.082 local terms energy: -54.076240 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -11.601 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: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -96.808251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.808251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.808251 (E_RNA) where: Base-Base interactions energy: -54.934 where: short stacking energy: -17.573 Base-Backbone interact. energy: -0.187 local terms energy: -41.687464 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -10.561 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: 1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -86.684249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.684249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.684249 (E_RNA) where: Base-Base interactions energy: -36.146 where: short stacking energy: -21.859 Base-Backbone interact. energy: 1.804 local terms energy: -52.341877 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -6.809 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -4.382 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: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -271.877002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.877002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.877002 (E_RNA) where: Base-Base interactions energy: -172.931 where: short stacking energy: -77.633 Base-Backbone interact. energy: -3.681 local terms energy: -95.264681 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -244.105819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.105819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.105819 (E_RNA) where: Base-Base interactions energy: -155.540 where: short stacking energy: -71.484 Base-Backbone interact. energy: -0.301 local terms energy: -88.264927 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -241.716890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.716890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.716890 (E_RNA) where: Base-Base interactions energy: -151.594 where: short stacking energy: -71.525 Base-Backbone interact. energy: -0.005 local terms energy: -90.118179 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -188.321093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.321093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.321093 (E_RNA) where: Base-Base interactions energy: -112.938 where: short stacking energy: -50.586 Base-Backbone interact. energy: -1.949 local terms energy: -73.434142 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -191.589435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.589435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.589435 (E_RNA) where: Base-Base interactions energy: -118.312 where: short stacking energy: -52.862 Base-Backbone interact. energy: -0.345 local terms energy: -72.931941 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -112.825586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.825586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.825586 (E_RNA) where: Base-Base interactions energy: -55.477 where: short stacking energy: -36.380 Base-Backbone interact. energy: -0.627 local terms energy: -56.721347 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -3.637 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: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -118.123495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.123495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.123495 (E_RNA) where: Base-Base interactions energy: -67.690 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.307 local terms energy: -50.126674 where: bonds (distance) C4'-P energy: -9.543 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -94.020842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.020842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.020842 (E_RNA) where: Base-Base interactions energy: -26.934 where: short stacking energy: -22.371 Base-Backbone interact. energy: -0.071 local terms energy: -67.016172 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -77.976103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.976103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.976103 (E_RNA) where: Base-Base interactions energy: -23.327 where: short stacking energy: -21.173 Base-Backbone interact. energy: -0.551 local terms energy: -54.098441 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -10.202 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: 2.533 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: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -75.319823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.319823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.319823 (E_RNA) where: Base-Base interactions energy: -26.288 where: short stacking energy: -23.658 Base-Backbone interact. energy: 0.666 local terms energy: -49.697542 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: 0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -271.849557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.849557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.849557 (E_RNA) where: Base-Base interactions energy: -183.561 where: short stacking energy: -76.176 Base-Backbone interact. energy: -0.253 local terms energy: -88.035959 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -252.398002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.398002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.398002 (E_RNA) where: Base-Base interactions energy: -163.820 where: short stacking energy: -74.637 Base-Backbone interact. energy: -0.013 local terms energy: -88.564977 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -247.421173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.421173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.421173 (E_RNA) where: Base-Base interactions energy: -156.141 where: short stacking energy: -77.277 Base-Backbone interact. energy: -0.741 local terms energy: -90.539154 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -169.321866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.321866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.321866 (E_RNA) where: Base-Base interactions energy: -97.355 where: short stacking energy: -47.243 Base-Backbone interact. energy: -0.463 local terms energy: -71.503952 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -10.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -224.026557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.026557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.026557 (E_RNA) where: Base-Base interactions energy: -143.402 where: short stacking energy: -77.944 Base-Backbone interact. energy: -0.247 local terms energy: -80.377993 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -13.239 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: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -105.157735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.157735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.157735 (E_RNA) where: Base-Base interactions energy: -45.364 where: short stacking energy: -29.906 Base-Backbone interact. energy: -0.137 local terms energy: -59.657267 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -93.419295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.419295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.419295 (E_RNA) where: Base-Base interactions energy: -37.575 where: short stacking energy: -12.228 Base-Backbone interact. energy: -0.452 local terms energy: -55.391758 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: 6.250 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: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -94.910319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.910319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.910319 (E_RNA) where: Base-Base interactions energy: -37.430 where: short stacking energy: -29.076 Base-Backbone interact. energy: -0.013 local terms energy: -57.466882 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -1.586 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: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -75.591955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.591955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.591955 (E_RNA) where: Base-Base interactions energy: -21.516 where: short stacking energy: -21.516 Base-Backbone interact. energy: -0.037 local terms energy: -54.038704 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -2.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -89.147130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.147130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.147130 (E_RNA) where: Base-Base interactions energy: -34.157 where: short stacking energy: -30.193 Base-Backbone interact. energy: 1.893 local terms energy: -56.883668 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -7.876 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: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -264.608123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.608123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.608123 (E_RNA) where: Base-Base interactions energy: -180.756 where: short stacking energy: -74.466 Base-Backbone interact. energy: -0.539 local terms energy: -83.313181 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -251.516187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.516187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.516187 (E_RNA) where: Base-Base interactions energy: -161.044 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.005 local terms energy: -90.466473 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -247.608954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.608954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.608954 (E_RNA) where: Base-Base interactions energy: -156.496 where: short stacking energy: -76.393 Base-Backbone interact. energy: -0.040 local terms energy: -91.073091 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -222.853243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.853243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.853243 (E_RNA) where: Base-Base interactions energy: -137.125 where: short stacking energy: -65.555 Base-Backbone interact. energy: -0.752 local terms energy: -84.976095 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -166.539918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.539918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.539918 (E_RNA) where: Base-Base interactions energy: -91.259 where: short stacking energy: -47.422 Base-Backbone interact. energy: -1.024 local terms energy: -74.257180 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -104.549428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.549428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.549428 (E_RNA) where: Base-Base interactions energy: -51.385 where: short stacking energy: -25.465 Base-Backbone interact. energy: 0.242 local terms energy: -53.406284 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -85.114646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.114646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.114646 (E_RNA) where: Base-Base interactions energy: -32.339 where: short stacking energy: -32.339 Base-Backbone interact. energy: -0.020 local terms energy: -52.756316 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -5.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -89.599814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.599814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.599814 (E_RNA) where: Base-Base interactions energy: -42.631 where: short stacking energy: -29.442 Base-Backbone interact. energy: 1.757 local terms energy: -48.725744 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -3.842 tors. eta vs tors. theta energy: -1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -87.904076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.904076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.904076 (E_RNA) where: Base-Base interactions energy: -33.107 where: short stacking energy: -28.440 Base-Backbone interact. energy: 0.429 local terms energy: -55.226231 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -86.235336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.235336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.235336 (E_RNA) where: Base-Base interactions energy: -23.919 where: short stacking energy: -19.714 Base-Backbone interact. energy: 0.095 local terms energy: -62.410689 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -263.297930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.297930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.297930 (E_RNA) where: Base-Base interactions energy: -176.012 where: short stacking energy: -74.001 Base-Backbone interact. energy: -1.433 local terms energy: -85.852671 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -238.554711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.554711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.554711 (E_RNA) where: Base-Base interactions energy: -150.843 where: short stacking energy: -75.399 Base-Backbone interact. energy: -0.112 local terms energy: -87.599205 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -248.762022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.762022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.762022 (E_RNA) where: Base-Base interactions energy: -155.164 where: short stacking energy: -78.500 Base-Backbone interact. energy: -0.742 local terms energy: -92.855888 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -235.709764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.709764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.709764 (E_RNA) where: Base-Base interactions energy: -149.119 where: short stacking energy: -75.696 Base-Backbone interact. energy: 0.074 local terms energy: -86.664377 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -25.020 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: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -164.717047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.717047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.717047 (E_RNA) where: Base-Base interactions energy: -96.287 where: short stacking energy: -48.485 Base-Backbone interact. energy: -0.198 local terms energy: -68.232580 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -117.692955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.692955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.692955 (E_RNA) where: Base-Base interactions energy: -59.239 where: short stacking energy: -39.391 Base-Backbone interact. energy: -0.270 local terms energy: -58.183969 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -14.515 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: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -100.928114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.928114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.928114 (E_RNA) where: Base-Base interactions energy: -37.679 where: short stacking energy: -27.667 Base-Backbone interact. energy: -0.056 local terms energy: -63.192478 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -9.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -96.441218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.441218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.441218 (E_RNA) where: Base-Base interactions energy: -32.202 where: short stacking energy: -19.899 Base-Backbone interact. energy: 1.385 local terms energy: -65.623956 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -17.108 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: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -101.160842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.160842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.160842 (E_RNA) where: Base-Base interactions energy: -38.959 where: short stacking energy: -38.106 Base-Backbone interact. energy: -0.129 local terms energy: -62.072679 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -10.074 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -80.384799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.384799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.384799 (E_RNA) where: Base-Base interactions energy: -29.006 where: short stacking energy: -15.397 Base-Backbone interact. energy: -0.427 local terms energy: -50.951723 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: 5.431 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: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -276.916100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.916100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.916100 (E_RNA) where: Base-Base interactions energy: -186.873 where: short stacking energy: -74.193 Base-Backbone interact. energy: -0.540 local terms energy: -89.503222 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -233.414998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.414998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.414998 (E_RNA) where: Base-Base interactions energy: -154.085 where: short stacking energy: -71.639 Base-Backbone interact. energy: 0.271 local terms energy: -79.601170 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -242.032965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.032965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.032965 (E_RNA) where: Base-Base interactions energy: -154.019 where: short stacking energy: -64.619 Base-Backbone interact. energy: -0.175 local terms energy: -87.839139 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -242.930159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.930159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.930159 (E_RNA) where: Base-Base interactions energy: -148.999 where: short stacking energy: -76.914 Base-Backbone interact. energy: -0.097 local terms energy: -93.834439 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -182.893832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.893832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.893832 (E_RNA) where: Base-Base interactions energy: -110.177 where: short stacking energy: -61.803 Base-Backbone interact. energy: -0.284 local terms energy: -72.432393 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -13.499 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -130.585263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.585263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.585263 (E_RNA) where: Base-Base interactions energy: -61.457 where: short stacking energy: -33.949 Base-Backbone interact. energy: -1.191 local terms energy: -67.936695 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -96.800207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.800207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.800207 (E_RNA) where: Base-Base interactions energy: -37.583 where: short stacking energy: -33.172 Base-Backbone interact. energy: 1.761 local terms energy: -60.979165 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -97.457074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.457074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.457074 (E_RNA) where: Base-Base interactions energy: -35.748 where: short stacking energy: -35.748 Base-Backbone interact. energy: -0.226 local terms energy: -61.482901 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -8.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -87.819911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.819911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.819911 (E_RNA) where: Base-Base interactions energy: -32.004 where: short stacking energy: -30.430 Base-Backbone interact. energy: -0.167 local terms energy: -55.648125 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -92.065801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.065801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.065801 (E_RNA) where: Base-Base interactions energy: -27.082 where: short stacking energy: -15.910 Base-Backbone interact. energy: -0.422 local terms energy: -64.561369 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -271.836572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.836572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.836572 (E_RNA) where: Base-Base interactions energy: -180.295 where: short stacking energy: -73.378 Base-Backbone interact. energy: -1.194 local terms energy: -90.347035 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -20.656 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: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -235.376825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.376825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.376825 (E_RNA) where: Base-Base interactions energy: -159.256 where: short stacking energy: -72.486 Base-Backbone interact. energy: 0.235 local terms energy: -76.356278 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -8.653 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -242.451719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.451719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.451719 (E_RNA) where: Base-Base interactions energy: -155.009 where: short stacking energy: -74.013 Base-Backbone interact. energy: -0.043 local terms energy: -87.400421 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -23.225 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: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -235.814383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.814383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.814383 (E_RNA) where: Base-Base interactions energy: -142.245 where: short stacking energy: -75.335 Base-Backbone interact. energy: -0.005 local terms energy: -93.564771 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -168.994449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.994449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.994449 (E_RNA) where: Base-Base interactions energy: -97.865 where: short stacking energy: -46.360 Base-Backbone interact. energy: -0.176 local terms energy: -70.953796 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -163.473661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.473661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.473661 (E_RNA) where: Base-Base interactions energy: -89.518 where: short stacking energy: -41.613 Base-Backbone interact. energy: 0.024 local terms energy: -73.979727 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -10.928 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: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -100.860191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.860191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.860191 (E_RNA) where: Base-Base interactions energy: -42.090 where: short stacking energy: -41.846 Base-Backbone interact. energy: -0.121 local terms energy: -58.648635 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -2.355 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -103.408353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.408353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.408353 (E_RNA) where: Base-Base interactions energy: -47.635 where: short stacking energy: -30.041 Base-Backbone interact. energy: -0.971 local terms energy: -54.802631 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -0.247 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: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -90.181763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.181763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.181763 (E_RNA) where: Base-Base interactions energy: -30.121 where: short stacking energy: -24.250 Base-Backbone interact. energy: -0.310 local terms energy: -59.751152 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -82.455414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.455414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.455414 (E_RNA) where: Base-Base interactions energy: -18.648 where: short stacking energy: -18.221 Base-Backbone interact. energy: -0.503 local terms energy: -63.305088 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -13.586 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: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -266.026299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.026299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.026299 (E_RNA) where: Base-Base interactions energy: -177.997 where: short stacking energy: -80.520 Base-Backbone interact. energy: -0.278 local terms energy: -87.750692 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -243.687282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.687282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.687282 (E_RNA) where: Base-Base interactions energy: -152.377 where: short stacking energy: -82.849 Base-Backbone interact. energy: -0.003 local terms energy: -91.306858 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -230.802761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.802761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.802761 (E_RNA) where: Base-Base interactions energy: -141.999 where: short stacking energy: -80.190 Base-Backbone interact. energy: -0.149 local terms energy: -88.654442 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -238.045369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.045369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.045369 (E_RNA) where: Base-Base interactions energy: -147.960 where: short stacking energy: -70.441 Base-Backbone interact. energy: -0.335 local terms energy: -89.750367 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -21.926 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: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -180.788011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.788011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.788011 (E_RNA) where: Base-Base interactions energy: -107.193 where: short stacking energy: -49.656 Base-Backbone interact. energy: -0.970 local terms energy: -72.624563 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -149.242895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.242895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.242895 (E_RNA) where: Base-Base interactions energy: -70.874 where: short stacking energy: -44.273 Base-Backbone interact. energy: -0.987 local terms energy: -77.381545 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -96.633200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.633200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.633200 (E_RNA) where: Base-Base interactions energy: -38.275 where: short stacking energy: -22.903 Base-Backbone interact. energy: -1.256 local terms energy: -57.101992 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: 4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -94.830501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.830501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.830501 (E_RNA) where: Base-Base interactions energy: -39.174 where: short stacking energy: -28.890 Base-Backbone interact. energy: -0.472 local terms energy: -55.184633 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -9.731 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -78.445483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.445483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.445483 (E_RNA) where: Base-Base interactions energy: -18.142 where: short stacking energy: -18.142 Base-Backbone interact. energy: -0.385 local terms energy: -59.918566 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -87.791867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.791867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.791867 (E_RNA) where: Base-Base interactions energy: -34.844 where: short stacking energy: -27.630 Base-Backbone interact. energy: -0.165 local terms energy: -52.783057 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -270.126264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.126264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.126264 (E_RNA) where: Base-Base interactions energy: -179.988 where: short stacking energy: -77.050 Base-Backbone interact. energy: -1.731 local terms energy: -88.406911 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -250.408167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.408167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.408167 (E_RNA) where: Base-Base interactions energy: -159.296 where: short stacking energy: -80.027 Base-Backbone interact. energy: -0.001 local terms energy: -91.111162 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -229.683817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.683817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.683817 (E_RNA) where: Base-Base interactions energy: -143.181 where: short stacking energy: -71.988 Base-Backbone interact. energy: -0.674 local terms energy: -85.829622 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -23.760 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: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -231.131500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.131500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.131500 (E_RNA) where: Base-Base interactions energy: -143.585 where: short stacking energy: -67.284 Base-Backbone interact. energy: -0.747 local terms energy: -86.799129 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -193.884969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.884969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.884969 (E_RNA) where: Base-Base interactions energy: -114.440 where: short stacking energy: -52.925 Base-Backbone interact. energy: -0.690 local terms energy: -78.755079 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -11.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -109.670224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.670224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.670224 (E_RNA) where: Base-Base interactions energy: -43.907 where: short stacking energy: -31.391 Base-Backbone interact. energy: -0.350 local terms energy: -65.413323 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -4.909 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: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -124.517284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.517284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.517284 (E_RNA) where: Base-Base interactions energy: -69.173 where: short stacking energy: -27.284 Base-Backbone interact. energy: -0.824 local terms energy: -54.519971 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -5.809 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -93.585175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.585175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.585175 (E_RNA) where: Base-Base interactions energy: -28.886 where: short stacking energy: -26.216 Base-Backbone interact. energy: -0.182 local terms energy: -64.517962 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -5.638 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -88.396347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.396347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.396347 (E_RNA) where: Base-Base interactions energy: -29.833 where: short stacking energy: -26.346 Base-Backbone interact. energy: 1.038 local terms energy: -59.601439 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -8.488 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: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -77.786586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.786586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.786586 (E_RNA) where: Base-Base interactions energy: -22.090 where: short stacking energy: -22.090 Base-Backbone interact. energy: -0.362 local terms energy: -55.334866 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -260.311142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.311142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.311142 (E_RNA) where: Base-Base interactions energy: -176.678 where: short stacking energy: -68.142 Base-Backbone interact. energy: -1.829 local terms energy: -81.804966 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -20.463 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: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -248.147158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.147158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.147158 (E_RNA) where: Base-Base interactions energy: -160.502 where: short stacking energy: -80.412 Base-Backbone interact. energy: -0.004 local terms energy: -87.641139 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -24.287 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: 263 Temperature: 1.000000 Total energy: -235.245172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.245172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.245172 (E_RNA) where: Base-Base interactions energy: -139.273 where: short stacking energy: -76.899 Base-Backbone interact. energy: -0.095 local terms energy: -95.877385 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -26.685 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: 263 Temperature: 1.050000 Total energy: -213.054140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.054140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.054140 (E_RNA) where: Base-Base interactions energy: -134.703 where: short stacking energy: -70.685 Base-Backbone interact. energy: 0.490 local terms energy: -78.840812 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -185.529875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.529875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.529875 (E_RNA) where: Base-Base interactions energy: -112.796 where: short stacking energy: -56.150 Base-Backbone interact. energy: -0.228 local terms energy: -72.506119 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -10.111 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -119.227964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.227964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.227964 (E_RNA) where: Base-Base interactions energy: -57.147 where: short stacking energy: -31.198 Base-Backbone interact. energy: -0.631 local terms energy: -61.449711 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -117.287926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.287926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.287926 (E_RNA) where: Base-Base interactions energy: -50.389 where: short stacking energy: -50.389 Base-Backbone interact. energy: -0.071 local terms energy: -66.827320 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -13.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -101.421599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.421599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.421599 (E_RNA) where: Base-Base interactions energy: -31.238 where: short stacking energy: -31.238 Base-Backbone interact. energy: -0.061 local terms energy: -70.122932 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -84.244369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.244369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.244369 (E_RNA) where: Base-Base interactions energy: -24.365 where: short stacking energy: -24.151 Base-Backbone interact. energy: -0.466 local terms energy: -59.412866 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -106.342797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.342797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.342797 (E_RNA) where: Base-Base interactions energy: -49.021 where: short stacking energy: -23.942 Base-Backbone interact. energy: -0.469 local terms energy: -56.852700 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -4.609 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: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -247.970716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.970716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.970716 (E_RNA) where: Base-Base interactions energy: -154.701 where: short stacking energy: -76.032 Base-Backbone interact. energy: -0.120 local terms energy: -93.149789 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -263.075126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.075126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.075126 (E_RNA) where: Base-Base interactions energy: -175.367 where: short stacking energy: -72.845 Base-Backbone interact. energy: -0.536 local terms energy: -87.171868 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -219.918869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.918869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.918869 (E_RNA) where: Base-Base interactions energy: -134.114 where: short stacking energy: -58.686 Base-Backbone interact. energy: -0.137 local terms energy: -85.668070 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -224.158142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.158142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.158142 (E_RNA) where: Base-Base interactions energy: -142.014 where: short stacking energy: -61.309 Base-Backbone interact. energy: -0.180 local terms energy: -81.964247 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -188.996448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.996448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.996448 (E_RNA) where: Base-Base interactions energy: -113.533 where: short stacking energy: -57.980 Base-Backbone interact. energy: -0.042 local terms energy: -75.422131 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -127.606350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.606350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.606350 (E_RNA) where: Base-Base interactions energy: -71.916 where: short stacking energy: -39.835 Base-Backbone interact. energy: -0.679 local terms energy: -55.011423 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -6.803 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -97.620119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.620119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.620119 (E_RNA) where: Base-Base interactions energy: -37.696 where: short stacking energy: -37.696 Base-Backbone interact. energy: -0.446 local terms energy: -59.477897 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -4.508 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: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -100.601158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.601158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.601158 (E_RNA) where: Base-Base interactions energy: -37.453 where: short stacking energy: -28.035 Base-Backbone interact. energy: -0.359 local terms energy: -62.788416 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -4.811 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: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -81.265399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.265399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.265399 (E_RNA) where: Base-Base interactions energy: -26.013 where: short stacking energy: -23.280 Base-Backbone interact. energy: -0.355 local terms energy: -54.897955 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: 1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -84.715427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.715427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.715427 (E_RNA) where: Base-Base interactions energy: -29.335 where: short stacking energy: -24.209 Base-Backbone interact. energy: -0.540 local terms energy: -54.840728 where: bonds (distance) C4'-P energy: -10.408 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -10.954 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: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -251.720108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.720108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.720108 (E_RNA) where: Base-Base interactions energy: -157.428 where: short stacking energy: -79.511 Base-Backbone interact. energy: -0.563 local terms energy: -93.728223 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -259.486646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.486646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.486646 (E_RNA) where: Base-Base interactions energy: -169.615 where: short stacking energy: -71.798 Base-Backbone interact. energy: 0.320 local terms energy: -90.190939 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -229.217340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.217340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.217340 (E_RNA) where: Base-Base interactions energy: -144.032 where: short stacking energy: -72.909 Base-Backbone interact. energy: -0.870 local terms energy: -84.315237 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -225.689331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.689331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.689331 (E_RNA) where: Base-Base interactions energy: -144.709 where: short stacking energy: -65.418 Base-Backbone interact. energy: -1.872 local terms energy: -79.107564 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -190.490463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.490463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.490463 (E_RNA) where: Base-Base interactions energy: -105.450 where: short stacking energy: -58.422 Base-Backbone interact. energy: -0.415 local terms energy: -84.624675 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -132.353272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.353272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.353272 (E_RNA) where: Base-Base interactions energy: -68.000 where: short stacking energy: -24.823 Base-Backbone interact. energy: -0.320 local terms energy: -64.034012 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -11.564 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: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -103.167904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.167904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.167904 (E_RNA) where: Base-Base interactions energy: -46.869 where: short stacking energy: -27.613 Base-Backbone interact. energy: -0.113 local terms energy: -56.185836 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -4.553 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -89.382506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.382506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.382506 (E_RNA) where: Base-Base interactions energy: -25.459 where: short stacking energy: -25.459 Base-Backbone interact. energy: -0.346 local terms energy: -63.577265 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -2.516 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: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -95.390578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.390578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.390578 (E_RNA) where: Base-Base interactions energy: -45.211 where: short stacking energy: -35.463 Base-Backbone interact. energy: -0.141 local terms energy: -50.038375 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -4.492 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: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -81.150210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.150210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.150210 (E_RNA) where: Base-Base interactions energy: -33.046 where: short stacking energy: -30.466 Base-Backbone interact. energy: -0.246 local terms energy: -47.857839 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -8.228 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -249.691769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.691769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.691769 (E_RNA) where: Base-Base interactions energy: -154.477 where: short stacking energy: -73.357 Base-Backbone interact. energy: -0.195 local terms energy: -95.019086 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -268.665573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.665573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.665573 (E_RNA) where: Base-Base interactions energy: -180.596 where: short stacking energy: -75.722 Base-Backbone interact. energy: -0.507 local terms energy: -87.563084 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -19.000 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: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -232.373238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.373238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.373238 (E_RNA) where: Base-Base interactions energy: -152.298 where: short stacking energy: -72.480 Base-Backbone interact. energy: -0.105 local terms energy: -79.969989 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -20.896 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: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -218.811264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.811264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.811264 (E_RNA) where: Base-Base interactions energy: -130.532 where: short stacking energy: -64.666 Base-Backbone interact. energy: -0.012 local terms energy: -88.266838 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -181.062193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.062193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.062193 (E_RNA) where: Base-Base interactions energy: -109.681 where: short stacking energy: -53.461 Base-Backbone interact. energy: -0.531 local terms energy: -70.850829 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -8.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -148.107635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.107635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.107635 (E_RNA) where: Base-Base interactions energy: -79.296 where: short stacking energy: -43.771 Base-Backbone interact. energy: -0.492 local terms energy: -68.319831 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -102.723504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.723504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.723504 (E_RNA) where: Base-Base interactions energy: -47.805 where: short stacking energy: -33.174 Base-Backbone interact. energy: -0.240 local terms energy: -54.677906 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -90.727721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.727721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.727721 (E_RNA) where: Base-Base interactions energy: -28.604 where: short stacking energy: -28.604 Base-Backbone interact. energy: -0.374 local terms energy: -61.749567 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -10.592 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: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -91.999206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.999206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.999206 (E_RNA) where: Base-Base interactions energy: -34.327 where: short stacking energy: -30.365 Base-Backbone interact. energy: -0.576 local terms energy: -57.096878 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -13.432 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -90.472610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.472610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.472610 (E_RNA) where: Base-Base interactions energy: -39.978 where: short stacking energy: -21.153 Base-Backbone interact. energy: -0.143 local terms energy: -50.351319 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -11.220 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: 3.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -252.816942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.816942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.816942 (E_RNA) where: Base-Base interactions energy: -162.229 where: short stacking energy: -79.939 Base-Backbone interact. energy: -0.048 local terms energy: -90.540378 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -263.915382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.915382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.915382 (E_RNA) where: Base-Base interactions energy: -174.574 where: short stacking energy: -70.446 Base-Backbone interact. energy: -0.307 local terms energy: -89.034161 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -238.841282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.841282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.841282 (E_RNA) where: Base-Base interactions energy: -145.966 where: short stacking energy: -68.866 Base-Backbone interact. energy: -0.006 local terms energy: -92.869266 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -183.076831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.076831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.076831 (E_RNA) where: Base-Base interactions energy: -112.235 where: short stacking energy: -52.526 Base-Backbone interact. energy: -0.868 local terms energy: -69.974252 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -210.694035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.694035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.694035 (E_RNA) where: Base-Base interactions energy: -130.381 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.070 local terms energy: -80.243658 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -148.405694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.405694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.405694 (E_RNA) where: Base-Base interactions energy: -75.655 where: short stacking energy: -45.263 Base-Backbone interact. energy: -0.293 local terms energy: -72.457783 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -146.222945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.222945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.222945 (E_RNA) where: Base-Base interactions energy: -86.288 where: short stacking energy: -43.504 Base-Backbone interact. energy: -0.173 local terms energy: -59.762049 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -103.252488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.252488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.252488 (E_RNA) where: Base-Base interactions energy: -27.913 where: short stacking energy: -25.410 Base-Backbone interact. energy: -0.080 local terms energy: -75.258691 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -11.764 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: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -88.630710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.630710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.630710 (E_RNA) where: Base-Base interactions energy: -35.522 where: short stacking energy: -28.672 Base-Backbone interact. energy: -0.308 local terms energy: -52.800775 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -86.798854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.798854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.798854 (E_RNA) where: Base-Base interactions energy: -29.449 where: short stacking energy: -29.100 Base-Backbone interact. energy: -0.129 local terms energy: -57.220837 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -269.887685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.887685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.887685 (E_RNA) where: Base-Base interactions energy: -179.067 where: short stacking energy: -74.611 Base-Backbone interact. energy: -1.700 local terms energy: -89.120405 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -240.592859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.592859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.592859 (E_RNA) where: Base-Base interactions energy: -155.858 where: short stacking energy: -78.719 Base-Backbone interact. energy: -0.055 local terms energy: -84.680309 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -250.674306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.674306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.674306 (E_RNA) where: Base-Base interactions energy: -155.670 where: short stacking energy: -82.784 Base-Backbone interact. energy: -0.010 local terms energy: -94.994035 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -28.615 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: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -197.421256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.421256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.421256 (E_RNA) where: Base-Base interactions energy: -126.051 where: short stacking energy: -63.797 Base-Backbone interact. energy: -0.494 local terms energy: -70.876225 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -13.165 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: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -213.293406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.293406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.293406 (E_RNA) where: Base-Base interactions energy: -126.245 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.266 local terms energy: -86.783253 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -103.351203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.351203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.351203 (E_RNA) where: Base-Base interactions energy: -44.546 where: short stacking energy: -31.378 Base-Backbone interact. energy: -0.036 local terms energy: -58.769852 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -0.684 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -101.950722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.950722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.950722 (E_RNA) where: Base-Base interactions energy: -38.090 where: short stacking energy: -36.798 Base-Backbone interact. energy: -0.106 local terms energy: -63.754763 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -109.873256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.873256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.873256 (E_RNA) where: Base-Base interactions energy: -50.858 where: short stacking energy: -12.200 Base-Backbone interact. energy: -0.481 local terms energy: -58.534655 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: 3.056 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: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -93.384738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.384738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.384738 (E_RNA) where: Base-Base interactions energy: -36.639 where: short stacking energy: -28.093 Base-Backbone interact. energy: -0.192 local terms energy: -56.553723 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -90.450832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.450832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.450832 (E_RNA) where: Base-Base interactions energy: -27.654 where: short stacking energy: -25.006 Base-Backbone interact. energy: -0.826 local terms energy: -61.971191 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -270.277623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.277623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.277623 (E_RNA) where: Base-Base interactions energy: -178.736 where: short stacking energy: -74.832 Base-Backbone interact. energy: -0.429 local terms energy: -91.112874 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -19.766 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: 269 Temperature: 0.950000 Total energy: -238.495480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.495480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.495480 (E_RNA) where: Base-Base interactions energy: -156.664 where: short stacking energy: -75.169 Base-Backbone interact. energy: -0.264 local terms energy: -81.567168 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -24.483 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: 269 Temperature: 1.000000 Total energy: -232.291406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.291406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.291406 (E_RNA) where: Base-Base interactions energy: -152.119 where: short stacking energy: -69.608 Base-Backbone interact. energy: 0.360 local terms energy: -80.532462 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -216.966786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.966786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.966786 (E_RNA) where: Base-Base interactions energy: -133.145 where: short stacking energy: -62.376 Base-Backbone interact. energy: -0.329 local terms energy: -83.492521 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -180.525101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.525101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.525101 (E_RNA) where: Base-Base interactions energy: -103.798 where: short stacking energy: -50.177 Base-Backbone interact. energy: -0.371 local terms energy: -76.356323 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -100.113136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.113136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.113136 (E_RNA) where: Base-Base interactions energy: -38.090 where: short stacking energy: -27.797 Base-Backbone interact. energy: 1.335 local terms energy: -63.358781 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -105.814747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.814747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.814747 (E_RNA) where: Base-Base interactions energy: -48.649 where: short stacking energy: -42.386 Base-Backbone interact. energy: -0.189 local terms energy: -56.977198 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -91.468307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.468307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.468307 (E_RNA) where: Base-Base interactions energy: -41.880 where: short stacking energy: -38.676 Base-Backbone interact. energy: -0.131 local terms energy: -49.457982 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: 1.711 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -86.108118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.108118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.108118 (E_RNA) where: Base-Base interactions energy: -32.594 where: short stacking energy: -23.683 Base-Backbone interact. energy: -0.353 local terms energy: -53.161018 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: 1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -83.528262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.528262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.528262 (E_RNA) where: Base-Base interactions energy: -31.750 where: short stacking energy: -27.371 Base-Backbone interact. energy: 0.415 local terms energy: -52.193558 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -6.160 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -268.276101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.276101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.276101 (E_RNA) where: Base-Base interactions energy: -178.144 where: short stacking energy: -80.704 Base-Backbone interact. energy: -1.161 local terms energy: -88.971445 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -241.497997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.497997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.497997 (E_RNA) where: Base-Base interactions energy: -157.232 where: short stacking energy: -69.931 Base-Backbone interact. energy: -0.220 local terms energy: -84.045236 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -220.028333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.028333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.028333 (E_RNA) where: Base-Base interactions energy: -145.247 where: short stacking energy: -64.944 Base-Backbone interact. energy: -0.113 local terms energy: -74.668810 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -231.091340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.091340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.091340 (E_RNA) where: Base-Base interactions energy: -146.233 where: short stacking energy: -63.979 Base-Backbone interact. energy: -0.087 local terms energy: -84.771863 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -184.116417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.116417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.116417 (E_RNA) where: Base-Base interactions energy: -109.484 where: short stacking energy: -59.175 Base-Backbone interact. energy: -0.109 local terms energy: -74.523457 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -97.649745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.649745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.649745 (E_RNA) where: Base-Base interactions energy: -31.240 where: short stacking energy: -26.290 Base-Backbone interact. energy: -0.321 local terms energy: -66.088986 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -104.764467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.764467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.764467 (E_RNA) where: Base-Base interactions energy: -35.082 where: short stacking energy: -35.082 Base-Backbone interact. energy: -0.017 local terms energy: -69.665061 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -10.959 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: 270 Temperature: 1.250000 Total energy: -87.264303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.264303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.264303 (E_RNA) where: Base-Base interactions energy: -27.142 where: short stacking energy: -21.276 Base-Backbone interact. energy: -0.329 local terms energy: -59.792804 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: 5.702 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: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -96.815814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.815814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.815814 (E_RNA) where: Base-Base interactions energy: -38.876 where: short stacking energy: -27.329 Base-Backbone interact. energy: -1.328 local terms energy: -56.612323 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -3.038 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: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -88.929781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.929781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.929781 (E_RNA) where: Base-Base interactions energy: -38.223 where: short stacking energy: -28.010 Base-Backbone interact. energy: -1.457 local terms energy: -49.249548 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -7.846 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -267.309888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.309888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.309888 (E_RNA) where: Base-Base interactions energy: -174.808 where: short stacking energy: -74.750 Base-Backbone interact. energy: -0.347 local terms energy: -92.154983 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -219.920407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.920407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.920407 (E_RNA) where: Base-Base interactions energy: -144.436 where: short stacking energy: -47.468 Base-Backbone interact. energy: -0.886 local terms energy: -74.598541 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -233.914748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.914748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.914748 (E_RNA) where: Base-Base interactions energy: -153.065 where: short stacking energy: -68.592 Base-Backbone interact. energy: -0.217 local terms energy: -80.633025 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -17.722 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -213.341024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.341024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.341024 (E_RNA) where: Base-Base interactions energy: -129.149 where: short stacking energy: -72.590 Base-Backbone interact. energy: -0.004 local terms energy: -84.188524 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -212.293962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.293962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.293962 (E_RNA) where: Base-Base interactions energy: -136.097 where: short stacking energy: -60.058 Base-Backbone interact. energy: 0.963 local terms energy: -77.159379 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -95.612803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.612803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.612803 (E_RNA) where: Base-Base interactions energy: -38.329 where: short stacking energy: -31.408 Base-Backbone interact. energy: -0.163 local terms energy: -57.120617 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -4.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -97.960868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.960868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.960868 (E_RNA) where: Base-Base interactions energy: -32.733 where: short stacking energy: -32.733 Base-Backbone interact. energy: -0.275 local terms energy: -64.952761 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -6.818 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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -93.579290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.579290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.579290 (E_RNA) where: Base-Base interactions energy: -34.025 where: short stacking energy: -27.526 Base-Backbone interact. energy: -0.017 local terms energy: -59.537486 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -84.417578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.417578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.417578 (E_RNA) where: Base-Base interactions energy: -28.116 where: short stacking energy: -24.386 Base-Backbone interact. energy: -0.281 local terms energy: -56.020870 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -77.159623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.159623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.159623 (E_RNA) where: Base-Base interactions energy: -24.923 where: short stacking energy: -17.608 Base-Backbone interact. energy: -0.337 local terms energy: -51.900319 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: 0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -275.317540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.317540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.317540 (E_RNA) where: Base-Base interactions energy: -178.999 where: short stacking energy: -76.567 Base-Backbone interact. energy: -0.590 local terms energy: -95.727992 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -217.649166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.649166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.649166 (E_RNA) where: Base-Base interactions energy: -138.219 where: short stacking energy: -60.865 Base-Backbone interact. energy: -0.474 local terms energy: -78.955945 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -15.360 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: 272 Temperature: 1.000000 Total energy: -237.262397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.262397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.262397 (E_RNA) where: Base-Base interactions energy: -148.360 where: short stacking energy: -82.591 Base-Backbone interact. energy: -0.003 local terms energy: -88.899364 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -26.456 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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -206.693904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.693904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.693904 (E_RNA) where: Base-Base interactions energy: -119.583 where: short stacking energy: -63.076 Base-Backbone interact. energy: -0.015 local terms energy: -87.095118 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -197.631373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.631373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.631373 (E_RNA) where: Base-Base interactions energy: -118.518 where: short stacking energy: -56.485 Base-Backbone interact. energy: 0.323 local terms energy: -79.437000 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -115.474412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.474412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.474412 (E_RNA) where: Base-Base interactions energy: -51.561 where: short stacking energy: -42.685 Base-Backbone interact. energy: -0.435 local terms energy: -63.478603 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -11.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -91.328846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.328846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.328846 (E_RNA) where: Base-Base interactions energy: -31.943 where: short stacking energy: -28.907 Base-Backbone interact. energy: -0.337 local terms energy: -59.048493 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -0.629 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: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -111.998402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.998402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.998402 (E_RNA) where: Base-Base interactions energy: -39.819 where: short stacking energy: -35.263 Base-Backbone interact. energy: -1.006 local terms energy: -71.173911 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -90.150001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.150001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.150001 (E_RNA) where: Base-Base interactions energy: -32.085 where: short stacking energy: -30.302 Base-Backbone interact. energy: -0.539 local terms energy: -57.526355 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -2.131 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -85.348432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.348432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.348432 (E_RNA) where: Base-Base interactions energy: -26.751 where: short stacking energy: -25.796 Base-Backbone interact. energy: -0.168 local terms energy: -58.429474 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -10.804 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -269.709332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.709332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.709332 (E_RNA) where: Base-Base interactions energy: -182.193 where: short stacking energy: -79.724 Base-Backbone interact. energy: -0.100 local terms energy: -87.415610 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -248.258719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.258719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.258719 (E_RNA) where: Base-Base interactions energy: -163.857 where: short stacking energy: -74.621 Base-Backbone interact. energy: -0.003 local terms energy: -84.399098 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -223.025676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.025676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.025676 (E_RNA) where: Base-Base interactions energy: -140.810 where: short stacking energy: -55.204 Base-Backbone interact. energy: -0.206 local terms energy: -82.009596 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -12.422 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: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -200.553321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.553321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.553321 (E_RNA) where: Base-Base interactions energy: -117.620 where: short stacking energy: -64.282 Base-Backbone interact. energy: -0.069 local terms energy: -82.863719 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -203.635477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.635477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.635477 (E_RNA) where: Base-Base interactions energy: -125.368 where: short stacking energy: -62.703 Base-Backbone interact. energy: -0.052 local terms energy: -78.215647 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -97.421674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.421674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.421674 (E_RNA) where: Base-Base interactions energy: -36.196 where: short stacking energy: -35.445 Base-Backbone interact. energy: -0.025 local terms energy: -61.200072 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -12.643 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: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -89.152193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.152193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.152193 (E_RNA) where: Base-Base interactions energy: -30.997 where: short stacking energy: -26.600 Base-Backbone interact. energy: -1.004 local terms energy: -57.151667 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -100.334846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.334846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.334846 (E_RNA) where: Base-Base interactions energy: -39.740 where: short stacking energy: -23.149 Base-Backbone interact. energy: 1.557 local terms energy: -62.151683 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -84.017648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.017648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.017648 (E_RNA) where: Base-Base interactions energy: -32.713 where: short stacking energy: -18.140 Base-Backbone interact. energy: -0.774 local terms energy: -50.530692 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -10.734 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: 0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -81.826489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.826489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.826489 (E_RNA) where: Base-Base interactions energy: -27.489 where: short stacking energy: -25.422 Base-Backbone interact. energy: -0.952 local terms energy: -53.385377 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -270.232831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.232831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.232831 (E_RNA) where: Base-Base interactions energy: -175.562 where: short stacking energy: -76.832 Base-Backbone interact. energy: -3.222 local terms energy: -91.449196 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -251.129792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.129792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.129792 (E_RNA) where: Base-Base interactions energy: -153.929 where: short stacking energy: -75.450 Base-Backbone interact. energy: -0.052 local terms energy: -97.149566 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -227.181710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.181710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.181710 (E_RNA) where: Base-Base interactions energy: -150.912 where: short stacking energy: -63.937 Base-Backbone interact. energy: -0.152 local terms energy: -76.117471 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -194.950469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.950469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.950469 (E_RNA) where: Base-Base interactions energy: -111.831 where: short stacking energy: -60.733 Base-Backbone interact. energy: -0.610 local terms energy: -82.509747 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -101.920535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.920535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.920535 (E_RNA) where: Base-Base interactions energy: -42.609 where: short stacking energy: -25.711 Base-Backbone interact. energy: -0.228 local terms energy: -59.083471 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -154.417583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.417583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.417583 (E_RNA) where: Base-Base interactions energy: -82.955 where: short stacking energy: -48.623 Base-Backbone interact. energy: -0.100 local terms energy: -71.362300 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -11.550 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: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -104.635200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.635200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.635200 (E_RNA) where: Base-Base interactions energy: -41.867 where: short stacking energy: -29.840 Base-Backbone interact. energy: -0.758 local terms energy: -62.010203 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -108.245135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.245135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.245135 (E_RNA) where: Base-Base interactions energy: -50.228 where: short stacking energy: -34.459 Base-Backbone interact. energy: -0.103 local terms energy: -57.913446 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -93.172099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.172099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.172099 (E_RNA) where: Base-Base interactions energy: -39.437 where: short stacking energy: -34.592 Base-Backbone interact. energy: -0.378 local terms energy: -53.357047 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -10.756 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -85.790029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.790029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.790029 (E_RNA) where: Base-Base interactions energy: -32.489 where: short stacking energy: -19.859 Base-Backbone interact. energy: -0.068 local terms energy: -53.233420 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -267.571814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.571814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.571814 (E_RNA) where: Base-Base interactions energy: -187.377 where: short stacking energy: -80.545 Base-Backbone interact. energy: -0.414 local terms energy: -79.780184 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -21.804 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: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -245.175527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.175527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.175527 (E_RNA) where: Base-Base interactions energy: -146.742 where: short stacking energy: -83.982 Base-Backbone interact. energy: -0.631 local terms energy: -97.802675 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -27.256 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: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -234.747203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.747203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.747203 (E_RNA) where: Base-Base interactions energy: -146.327 where: short stacking energy: -76.585 Base-Backbone interact. energy: -0.435 local terms energy: -87.985769 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -19.800 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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -192.814977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.814977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.814977 (E_RNA) where: Base-Base interactions energy: -109.989 where: short stacking energy: -55.151 Base-Backbone interact. energy: -0.097 local terms energy: -82.728405 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -14.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -108.588376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.588376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.588376 (E_RNA) where: Base-Base interactions energy: -43.730 where: short stacking energy: -38.939 Base-Backbone interact. energy: -0.077 local terms energy: -64.781460 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -174.357884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.357884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.357884 (E_RNA) where: Base-Base interactions energy: -102.575 where: short stacking energy: -53.179 Base-Backbone interact. energy: 0.586 local terms energy: -72.368763 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -106.023309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.023309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.023309 (E_RNA) where: Base-Base interactions energy: -38.530 where: short stacking energy: -29.597 Base-Backbone interact. energy: -2.383 local terms energy: -65.110420 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -99.096833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.096833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.096833 (E_RNA) where: Base-Base interactions energy: -32.829 where: short stacking energy: -28.231 Base-Backbone interact. energy: -0.380 local terms energy: -65.887929 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -89.618566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.618566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.618566 (E_RNA) where: Base-Base interactions energy: -35.027 where: short stacking energy: -23.881 Base-Backbone interact. energy: -0.139 local terms energy: -54.452285 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -9.778 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -82.399392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.399392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.399392 (E_RNA) where: Base-Base interactions energy: -24.987 where: short stacking energy: -24.470 Base-Backbone interact. energy: 0.429 local terms energy: -57.840938 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -9.597 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -0.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -257.271893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.271893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.271893 (E_RNA) where: Base-Base interactions energy: -173.151 where: short stacking energy: -71.736 Base-Backbone interact. energy: -0.181 local terms energy: -83.939402 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -18.373 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -238.450002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.450002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.450002 (E_RNA) where: Base-Base interactions energy: -154.388 where: short stacking energy: -78.747 Base-Backbone interact. energy: -0.823 local terms energy: -83.239354 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -12.149 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -23.232 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: 276 Temperature: 1.000000 Total energy: -249.612502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.612502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.612502 (E_RNA) where: Base-Base interactions energy: -157.119 where: short stacking energy: -75.916 Base-Backbone interact. energy: -0.001 local terms energy: -92.491807 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -205.221670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.221670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.221670 (E_RNA) where: Base-Base interactions energy: -125.662 where: short stacking energy: -67.184 Base-Backbone interact. energy: -0.152 local terms energy: -79.407827 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -140.122258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.122258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.122258 (E_RNA) where: Base-Base interactions energy: -73.637 where: short stacking energy: -48.395 Base-Backbone interact. energy: -0.628 local terms energy: -65.857289 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -13.691 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -101.572265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.572265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.572265 (E_RNA) where: Base-Base interactions energy: -41.987 where: short stacking energy: -37.337 Base-Backbone interact. energy: -0.227 local terms energy: -59.357634 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -98.357617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.357617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.357617 (E_RNA) where: Base-Base interactions energy: -42.053 where: short stacking energy: -32.277 Base-Backbone interact. energy: 0.755 local terms energy: -57.059347 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -4.077 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: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -94.364036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.364036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.364036 (E_RNA) where: Base-Base interactions energy: -31.402 where: short stacking energy: -23.717 Base-Backbone interact. energy: -1.081 local terms energy: -61.880722 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -86.523051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.523051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.523051 (E_RNA) where: Base-Base interactions energy: -31.694 where: short stacking energy: -27.285 Base-Backbone interact. energy: 0.357 local terms energy: -55.186031 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: 0.681 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: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -78.085109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.085109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.085109 (E_RNA) where: Base-Base interactions energy: -27.295 where: short stacking energy: -25.235 Base-Backbone interact. energy: -0.357 local terms energy: -50.433188 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: 0.095 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: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -267.643416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.643416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.643416 (E_RNA) where: Base-Base interactions energy: -180.180 where: short stacking energy: -75.706 Base-Backbone interact. energy: -0.060 local terms energy: -87.403692 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -24.450 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: 277 Temperature: 0.950000 Total energy: -244.212368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.212368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.212368 (E_RNA) where: Base-Base interactions energy: -147.648 where: short stacking energy: -76.103 Base-Backbone interact. energy: -0.858 local terms energy: -95.706378 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -227.087715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.087715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.087715 (E_RNA) where: Base-Base interactions energy: -140.364 where: short stacking energy: -62.995 Base-Backbone interact. energy: 0.409 local terms energy: -87.132202 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -194.141657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.141657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.141657 (E_RNA) where: Base-Base interactions energy: -110.697 where: short stacking energy: -62.134 Base-Backbone interact. energy: 0.592 local terms energy: -84.036883 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -19.486 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: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -158.485506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.485506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.485506 (E_RNA) where: Base-Base interactions energy: -89.077 where: short stacking energy: -39.898 Base-Backbone interact. energy: -0.005 local terms energy: -69.404295 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -112.526073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.526073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.526073 (E_RNA) where: Base-Base interactions energy: -48.001 where: short stacking energy: -41.496 Base-Backbone interact. energy: -0.035 local terms energy: -64.490709 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -10.055 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -110.122995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.122995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.122995 (E_RNA) where: Base-Base interactions energy: -48.998 where: short stacking energy: -39.084 Base-Backbone interact. energy: -0.657 local terms energy: -60.467546 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -10.613 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -89.051606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.051606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.051606 (E_RNA) where: Base-Base interactions energy: -30.292 where: short stacking energy: -27.847 Base-Backbone interact. energy: -0.013 local terms energy: -58.746792 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -7.044 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: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -84.440329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.440329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.440329 (E_RNA) where: Base-Base interactions energy: -23.453 where: short stacking energy: -23.453 Base-Backbone interact. energy: 1.270 local terms energy: -62.257432 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: 1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -80.977613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.977613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.977613 (E_RNA) where: Base-Base interactions energy: -23.296 where: short stacking energy: -23.296 Base-Backbone interact. energy: -0.158 local terms energy: -57.524060 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -7.757 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -265.167165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.167165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.167165 (E_RNA) where: Base-Base interactions energy: -179.649 where: short stacking energy: -77.410 Base-Backbone interact. energy: -0.874 local terms energy: -84.644080 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -22.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -244.486139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.486139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.486139 (E_RNA) where: Base-Base interactions energy: -147.755 where: short stacking energy: -76.748 Base-Backbone interact. energy: -0.004 local terms energy: -96.727396 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -25.875 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: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -232.978833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.978833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.978833 (E_RNA) where: Base-Base interactions energy: -146.378 where: short stacking energy: -73.843 Base-Backbone interact. energy: -0.249 local terms energy: -86.352126 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -206.533737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.533737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.533737 (E_RNA) where: Base-Base interactions energy: -126.562 where: short stacking energy: -68.378 Base-Backbone interact. energy: -0.050 local terms energy: -79.921536 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -171.381356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.381356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.381356 (E_RNA) where: Base-Base interactions energy: -94.810 where: short stacking energy: -46.025 Base-Backbone interact. energy: -0.083 local terms energy: -76.488281 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -112.826960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.826960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.826960 (E_RNA) where: Base-Base interactions energy: -39.029 where: short stacking energy: -39.029 Base-Backbone interact. energy: -0.013 local terms energy: -73.784533 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -11.400 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: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -98.431419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.431419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.431419 (E_RNA) where: Base-Base interactions energy: -36.906 where: short stacking energy: -29.185 Base-Backbone interact. energy: -0.425 local terms energy: -61.100712 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -96.249279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.249279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.249279 (E_RNA) where: Base-Base interactions energy: -36.919 where: short stacking energy: -36.692 Base-Backbone interact. energy: -0.109 local terms energy: -59.220998 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -7.297 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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -84.438727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.438727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.438727 (E_RNA) where: Base-Base interactions energy: -24.886 where: short stacking energy: -19.619 Base-Backbone interact. energy: -0.226 local terms energy: -59.326569 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -76.596971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.596971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.596971 (E_RNA) where: Base-Base interactions energy: -19.827 where: short stacking energy: -17.962 Base-Backbone interact. energy: -0.354 local terms energy: -56.415037 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -13.438 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) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -274.613641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.613641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.613641 (E_RNA) where: Base-Base interactions energy: -181.458 where: short stacking energy: -79.872 Base-Backbone interact. energy: -0.549 local terms energy: -92.605991 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -14.770 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: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -245.409925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.409925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.409925 (E_RNA) where: Base-Base interactions energy: -153.183 where: short stacking energy: -80.593 Base-Backbone interact. energy: -0.002 local terms energy: -92.224626 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -244.078073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.078073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.078073 (E_RNA) where: Base-Base interactions energy: -158.931 where: short stacking energy: -82.588 Base-Backbone interact. energy: 1.138 local terms energy: -86.284867 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -200.957922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.957922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.957922 (E_RNA) where: Base-Base interactions energy: -126.173 where: short stacking energy: -70.686 Base-Backbone interact. energy: -0.508 local terms energy: -74.277421 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -169.799039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.799039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.799039 (E_RNA) where: Base-Base interactions energy: -89.468 where: short stacking energy: -42.447 Base-Backbone interact. energy: 0.173 local terms energy: -80.504918 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -115.752455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.752455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.752455 (E_RNA) where: Base-Base interactions energy: -51.333 where: short stacking energy: -31.907 Base-Backbone interact. energy: -0.308 local terms energy: -64.111599 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -106.718335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.718335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.718335 (E_RNA) where: Base-Base interactions energy: -44.810 where: short stacking energy: -35.854 Base-Backbone interact. energy: -0.011 local terms energy: -61.896680 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -12.325 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: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -94.143660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.143660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.143660 (E_RNA) where: Base-Base interactions energy: -28.000 where: short stacking energy: -23.997 Base-Backbone interact. energy: -0.442 local terms energy: -65.701486 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -4.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -102.214567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.214567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.214567 (E_RNA) where: Base-Base interactions energy: -43.720 where: short stacking energy: -26.535 Base-Backbone interact. energy: 1.449 local terms energy: -59.943337 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -100.522470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.522470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.522470 (E_RNA) where: Base-Base interactions energy: -38.032 where: short stacking energy: -31.769 Base-Backbone interact. energy: 0.247 local terms energy: -62.737926 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -272.331316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.331316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.331316 (E_RNA) where: Base-Base interactions energy: -181.687 where: short stacking energy: -79.578 Base-Backbone interact. energy: 0.882 local terms energy: -91.526327 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -248.767797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.767797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.767797 (E_RNA) where: Base-Base interactions energy: -155.687 where: short stacking energy: -77.941 Base-Backbone interact. energy: -0.418 local terms energy: -92.662154 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -229.395059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.395059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.395059 (E_RNA) where: Base-Base interactions energy: -136.571 where: short stacking energy: -77.838 Base-Backbone interact. energy: -0.055 local terms energy: -92.769277 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -198.138467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.138467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.138467 (E_RNA) where: Base-Base interactions energy: -115.539 where: short stacking energy: -60.190 Base-Backbone interact. energy: -1.371 local terms energy: -81.228567 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -148.523265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.523265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.523265 (E_RNA) where: Base-Base interactions energy: -81.404 where: short stacking energy: -43.298 Base-Backbone interact. energy: 0.435 local terms energy: -67.554476 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -6.286 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: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -116.994813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.994813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.994813 (E_RNA) where: Base-Base interactions energy: -56.829 where: short stacking energy: -40.404 Base-Backbone interact. energy: -0.552 local terms energy: -59.613900 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -7.313 flat angles P-C4'-P energy: -11.877 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: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -102.125176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.125176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.125176 (E_RNA) where: Base-Base interactions energy: -41.793 where: short stacking energy: -40.915 Base-Backbone interact. energy: -0.061 local terms energy: -60.271824 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -91.083767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.083767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.083767 (E_RNA) where: Base-Base interactions energy: -36.345 where: short stacking energy: -34.785 Base-Backbone interact. energy: -0.045 local terms energy: -54.693972 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -1.962 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -98.538441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.538441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.538441 (E_RNA) where: Base-Base interactions energy: -34.310 where: short stacking energy: -27.116 Base-Backbone interact. energy: 0.092 local terms energy: -64.319994 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -3.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -88.317644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.317644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.317644 (E_RNA) where: Base-Base interactions energy: -31.308 where: short stacking energy: -22.469 Base-Backbone interact. energy: 1.085 local terms energy: -58.094792 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -261.812719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.812719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.812719 (E_RNA) where: Base-Base interactions energy: -170.285 where: short stacking energy: -75.506 Base-Backbone interact. energy: -0.977 local terms energy: -90.551038 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -21.966 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -222.829644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.829644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.829644 (E_RNA) where: Base-Base interactions energy: -131.649 where: short stacking energy: -72.624 Base-Backbone interact. energy: -0.504 local terms energy: -90.676333 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -22.578 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: 281 Temperature: 1.000000 Total energy: -235.125966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.125966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.125966 (E_RNA) where: Base-Base interactions energy: -148.373 where: short stacking energy: -75.410 Base-Backbone interact. energy: -0.034 local terms energy: -86.718445 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -23.822 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: 281 Temperature: 1.050000 Total energy: -176.225462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.225462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.225462 (E_RNA) where: Base-Base interactions energy: -103.232 where: short stacking energy: -56.466 Base-Backbone interact. energy: -0.105 local terms energy: -72.889367 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -111.931357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.931357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.931357 (E_RNA) where: Base-Base interactions energy: -59.496 where: short stacking energy: -42.094 Base-Backbone interact. energy: -0.205 local terms energy: -52.230686 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -10.385 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -116.627231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.627231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.627231 (E_RNA) where: Base-Base interactions energy: -52.232 where: short stacking energy: -27.979 Base-Backbone interact. energy: -0.078 local terms energy: -64.316379 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -4.891 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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -89.193550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.193550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.193550 (E_RNA) where: Base-Base interactions energy: -39.749 where: short stacking energy: -23.141 Base-Backbone interact. energy: 0.940 local terms energy: -50.384741 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: 2.267 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: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -95.601466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.601466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.601466 (E_RNA) where: Base-Base interactions energy: -37.408 where: short stacking energy: -29.880 Base-Backbone interact. energy: -0.136 local terms energy: -58.057592 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -86.157970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.157970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.157970 (E_RNA) where: Base-Base interactions energy: -38.065 where: short stacking energy: -37.512 Base-Backbone interact. energy: 0.146 local terms energy: -48.238787 where: bonds (distance) C4'-P energy: -8.422 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -2.973 tors. eta vs tors. theta energy: -2.921 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: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -82.071951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.071951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.071951 (E_RNA) where: Base-Base interactions energy: -26.116 where: short stacking energy: -21.121 Base-Backbone interact. energy: -0.285 local terms energy: -55.671166 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: 1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -256.225463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.225463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.225463 (E_RNA) where: Base-Base interactions energy: -169.603 where: short stacking energy: -70.952 Base-Backbone interact. energy: -1.061 local terms energy: -85.561814 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -21.152 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -226.527630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.527630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.527630 (E_RNA) where: Base-Base interactions energy: -145.998 where: short stacking energy: -64.472 Base-Backbone interact. energy: -0.008 local terms energy: -80.521696 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -3.457 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -207.912731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.912731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.912731 (E_RNA) where: Base-Base interactions energy: -131.093 where: short stacking energy: -67.092 Base-Backbone interact. energy: -0.198 local terms energy: -76.621693 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -228.962306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.962306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.962306 (E_RNA) where: Base-Base interactions energy: -143.049 where: short stacking energy: -74.037 Base-Backbone interact. energy: -0.095 local terms energy: -85.818696 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -23.592 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: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -147.218424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.218424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.218424 (E_RNA) where: Base-Base interactions energy: -84.763 where: short stacking energy: -42.309 Base-Backbone interact. energy: -1.095 local terms energy: -61.359590 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: 0.573 tors. eta vs tors. theta energy: -11.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -117.482779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.482779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.482779 (E_RNA) where: Base-Base interactions energy: -44.386 where: short stacking energy: -40.299 Base-Backbone interact. energy: -0.340 local terms energy: -72.756115 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -96.925831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.925831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.925831 (E_RNA) where: Base-Base interactions energy: -33.290 where: short stacking energy: -19.983 Base-Backbone interact. energy: -0.148 local terms energy: -63.488524 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -88.996035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.996035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.996035 (E_RNA) where: Base-Base interactions energy: -20.927 where: short stacking energy: -20.516 Base-Backbone interact. energy: -0.115 local terms energy: -67.953860 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -82.511346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.511346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.511346 (E_RNA) where: Base-Base interactions energy: -32.323 where: short stacking energy: -32.323 Base-Backbone interact. energy: 3.995 local terms energy: -54.183142 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: 0.508 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: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -86.308071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.308071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.308071 (E_RNA) where: Base-Base interactions energy: -31.625 where: short stacking energy: -24.007 Base-Backbone interact. energy: -0.136 local terms energy: -54.546881 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: 2.318 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: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -267.413769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.413769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.413769 (E_RNA) where: Base-Base interactions energy: -180.125 where: short stacking energy: -78.113 Base-Backbone interact. energy: -0.414 local terms energy: -86.874475 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -238.705153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.705153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.705153 (E_RNA) where: Base-Base interactions energy: -148.197 where: short stacking energy: -73.340 Base-Backbone interact. energy: -0.045 local terms energy: -90.462996 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -11.017 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: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -202.711048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.711048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.711048 (E_RNA) where: Base-Base interactions energy: -121.174 where: short stacking energy: -62.305 Base-Backbone interact. energy: -0.113 local terms energy: -81.423333 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -240.687938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.687938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.687938 (E_RNA) where: Base-Base interactions energy: -155.170 where: short stacking energy: -77.216 Base-Backbone interact. energy: -0.100 local terms energy: -85.418696 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -150.105329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.105329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.105329 (E_RNA) where: Base-Base interactions energy: -78.082 where: short stacking energy: -52.871 Base-Backbone interact. energy: -0.365 local terms energy: -71.658295 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -97.584262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.584262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.584262 (E_RNA) where: Base-Base interactions energy: -34.972 where: short stacking energy: -34.972 Base-Backbone interact. energy: -0.173 local terms energy: -62.438281 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -99.630177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.630177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.630177 (E_RNA) where: Base-Base interactions energy: -33.554 where: short stacking energy: -34.754 Base-Backbone interact. energy: -0.060 local terms energy: -66.015986 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -94.577360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.577360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.577360 (E_RNA) where: Base-Base interactions energy: -37.386 where: short stacking energy: -35.097 Base-Backbone interact. energy: -0.213 local terms energy: -56.977943 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -9.718 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: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -89.219755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.219755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.219755 (E_RNA) where: Base-Base interactions energy: -23.270 where: short stacking energy: -23.270 Base-Backbone interact. energy: 0.481 local terms energy: -66.430699 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -2.581 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: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -90.092506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.092506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.092506 (E_RNA) where: Base-Base interactions energy: -31.429 where: short stacking energy: -22.956 Base-Backbone interact. energy: -0.207 local terms energy: -58.456216 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -235.838631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.838631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.838631 (E_RNA) where: Base-Base interactions energy: -142.757 where: short stacking energy: -76.892 Base-Backbone interact. energy: 0.199 local terms energy: -93.279824 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -261.849760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.849760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.849760 (E_RNA) where: Base-Base interactions energy: -178.618 where: short stacking energy: -70.228 Base-Backbone interact. energy: -1.034 local terms energy: -82.198548 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -244.041516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.041516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.041516 (E_RNA) where: Base-Base interactions energy: -151.818 where: short stacking energy: -72.674 Base-Backbone interact. energy: -0.088 local terms energy: -92.135152 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -21.478 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: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -198.869815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.869815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.869815 (E_RNA) where: Base-Base interactions energy: -114.916 where: short stacking energy: -54.321 Base-Backbone interact. energy: -0.530 local terms energy: -83.423408 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -106.523186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.523186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.523186 (E_RNA) where: Base-Base interactions energy: -46.792 where: short stacking energy: -29.879 Base-Backbone interact. energy: -0.634 local terms energy: -59.097313 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -3.254 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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -129.380317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.380317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.380317 (E_RNA) where: Base-Base interactions energy: -58.025 where: short stacking energy: -38.909 Base-Backbone interact. energy: -0.040 local terms energy: -71.315952 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -11.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -95.883423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.883423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.883423 (E_RNA) where: Base-Base interactions energy: -35.258 where: short stacking energy: -32.184 Base-Backbone interact. energy: -0.156 local terms energy: -60.469638 where: bonds (distance) C4'-P energy: -7.847 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -88.677580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.677580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.677580 (E_RNA) where: Base-Base interactions energy: -26.887 where: short stacking energy: -26.887 Base-Backbone interact. energy: -0.352 local terms energy: -61.437988 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -3.508 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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -86.859481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.859481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.859481 (E_RNA) where: Base-Base interactions energy: -31.938 where: short stacking energy: -31.938 Base-Backbone interact. energy: -0.067 local terms energy: -54.855034 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: 0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -93.576849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.576849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.576849 (E_RNA) where: Base-Base interactions energy: -38.210 where: short stacking energy: -19.045 Base-Backbone interact. energy: 0.398 local terms energy: -55.765379 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: 1.624 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: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -240.600150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.600150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.600150 (E_RNA) where: Base-Base interactions energy: -154.806 where: short stacking energy: -84.233 Base-Backbone interact. energy: -0.022 local terms energy: -85.772617 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -248.168744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.168744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.168744 (E_RNA) where: Base-Base interactions energy: -156.502 where: short stacking energy: -78.016 Base-Backbone interact. energy: -0.998 local terms energy: -90.668632 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -26.556 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: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -242.725109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.725109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.725109 (E_RNA) where: Base-Base interactions energy: -155.840 where: short stacking energy: -60.022 Base-Backbone interact. energy: -1.027 local terms energy: -85.858070 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -18.977 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: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -196.581146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.581146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.581146 (E_RNA) where: Base-Base interactions energy: -120.287 where: short stacking energy: -55.612 Base-Backbone interact. energy: -0.028 local terms energy: -76.266202 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -116.364603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.364603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.364603 (E_RNA) where: Base-Base interactions energy: -61.042 where: short stacking energy: -36.464 Base-Backbone interact. energy: -0.243 local terms energy: -55.079575 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -1.006 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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -113.705968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.705968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.705968 (E_RNA) where: Base-Base interactions energy: -43.050 where: short stacking energy: -41.758 Base-Backbone interact. energy: -0.032 local terms energy: -70.623430 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -8.051 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: 285 Temperature: 1.200000 Total energy: -118.984296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.984296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.984296 (E_RNA) where: Base-Base interactions energy: -56.477 where: short stacking energy: -39.988 Base-Backbone interact. energy: -0.066 local terms energy: -62.440965 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -103.785476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.785476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.785476 (E_RNA) where: Base-Base interactions energy: -39.038 where: short stacking energy: -31.722 Base-Backbone interact. energy: -0.275 local terms energy: -64.472160 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -4.479 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: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -94.157469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.157469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.157469 (E_RNA) where: Base-Base interactions energy: -24.768 where: short stacking energy: -24.768 Base-Backbone interact. energy: -0.194 local terms energy: -69.195362 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -106.279598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.279598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.279598 (E_RNA) where: Base-Base interactions energy: -42.626 where: short stacking energy: -20.801 Base-Backbone interact. energy: -0.074 local terms energy: -63.578694 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: 0.104 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: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -251.347541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.347541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.347541 (E_RNA) where: Base-Base interactions energy: -161.841 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.650 local terms energy: -88.856592 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -240.025638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.025638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.025638 (E_RNA) where: Base-Base interactions energy: -154.557 where: short stacking energy: -78.128 Base-Backbone interact. energy: -0.112 local terms energy: -85.357416 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -251.802299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.802299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.802299 (E_RNA) where: Base-Base interactions energy: -160.854 where: short stacking energy: -73.878 Base-Backbone interact. energy: -0.852 local terms energy: -90.096308 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -22.738 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -196.939717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.939717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.939717 (E_RNA) where: Base-Base interactions energy: -119.010 where: short stacking energy: -51.454 Base-Backbone interact. energy: 1.401 local terms energy: -79.330014 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -124.408348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.408348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.408348 (E_RNA) where: Base-Base interactions energy: -51.066 where: short stacking energy: -45.963 Base-Backbone interact. energy: -0.104 local terms energy: -73.238596 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -8.142 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: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -110.301103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.301103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.301103 (E_RNA) where: Base-Base interactions energy: -38.896 where: short stacking energy: -38.896 Base-Backbone interact. energy: -0.007 local terms energy: -71.398699 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -7.820 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: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -89.243664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.243664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.243664 (E_RNA) where: Base-Base interactions energy: -37.721 where: short stacking energy: -30.373 Base-Backbone interact. energy: -0.256 local terms energy: -51.267394 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: 0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -108.628718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.628718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.628718 (E_RNA) where: Base-Base interactions energy: -45.507 where: short stacking energy: -29.148 Base-Backbone interact. energy: -0.474 local terms energy: -62.647317 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -101.197290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.197290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.197290 (E_RNA) where: Base-Base interactions energy: -36.429 where: short stacking energy: -24.341 Base-Backbone interact. energy: -0.714 local terms energy: -64.054268 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -90.182332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.182332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.182332 (E_RNA) where: Base-Base interactions energy: -33.721 where: short stacking energy: -26.621 Base-Backbone interact. energy: -0.341 local terms energy: -56.120276 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -248.544822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.544822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.544822 (E_RNA) where: Base-Base interactions energy: -156.059 where: short stacking energy: -64.913 Base-Backbone interact. energy: -0.124 local terms energy: -92.361615 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -262.015319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.015319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.015319 (E_RNA) where: Base-Base interactions energy: -173.246 where: short stacking energy: -73.861 Base-Backbone interact. energy: -0.321 local terms energy: -88.447811 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -227.370956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.370956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.370956 (E_RNA) where: Base-Base interactions energy: -134.705 where: short stacking energy: -70.882 Base-Backbone interact. energy: 0.986 local terms energy: -93.651894 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -190.483248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.483248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.483248 (E_RNA) where: Base-Base interactions energy: -112.937 where: short stacking energy: -49.705 Base-Backbone interact. energy: -1.527 local terms energy: -76.019368 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -117.074355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.074355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.074355 (E_RNA) where: Base-Base interactions energy: -54.520 where: short stacking energy: -34.145 Base-Backbone interact. energy: -0.296 local terms energy: -62.258959 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -6.433 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: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -132.361904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.361904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.361904 (E_RNA) where: Base-Base interactions energy: -60.759 where: short stacking energy: -34.193 Base-Backbone interact. energy: -0.313 local terms energy: -71.289434 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -98.284437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.284437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.284437 (E_RNA) where: Base-Base interactions energy: -39.391 where: short stacking energy: -39.391 Base-Backbone interact. energy: -0.310 local terms energy: -58.582765 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -88.975607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.975607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.975607 (E_RNA) where: Base-Base interactions energy: -27.998 where: short stacking energy: -25.014 Base-Backbone interact. energy: -0.278 local terms energy: -60.699702 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -5.255 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: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -83.478538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.478538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.478538 (E_RNA) where: Base-Base interactions energy: -33.821 where: short stacking energy: -13.013 Base-Backbone interact. energy: -0.720 local terms energy: -48.937071 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: 3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -87.514417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.514417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.514417 (E_RNA) where: Base-Base interactions energy: -39.956 where: short stacking energy: -19.345 Base-Backbone interact. energy: -0.809 local terms energy: -46.748477 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -11.352 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -0.392 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: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -273.523535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.523535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.523535 (E_RNA) where: Base-Base interactions energy: -189.525 where: short stacking energy: -75.978 Base-Backbone interact. energy: -0.303 local terms energy: -83.695597 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -241.984428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.984428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.984428 (E_RNA) where: Base-Base interactions energy: -151.147 where: short stacking energy: -77.798 Base-Backbone interact. energy: -0.314 local terms energy: -90.522964 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -235.445786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.445786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.445786 (E_RNA) where: Base-Base interactions energy: -151.957 where: short stacking energy: -74.904 Base-Backbone interact. energy: -0.179 local terms energy: -83.309665 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -19.483 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -196.948768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.948768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.948768 (E_RNA) where: Base-Base interactions energy: -118.504 where: short stacking energy: -69.383 Base-Backbone interact. energy: -0.146 local terms energy: -78.299316 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -165.570369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.570369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.570369 (E_RNA) where: Base-Base interactions energy: -105.832 where: short stacking energy: -42.684 Base-Backbone interact. energy: 0.146 local terms energy: -59.884184 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -8.351 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: 288 Temperature: 1.150000 Total energy: -99.761494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.761494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.761494 (E_RNA) where: Base-Base interactions energy: -44.036 where: short stacking energy: -31.221 Base-Backbone interact. energy: -0.096 local terms energy: -55.629579 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -2.758 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -96.597518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.597518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.597518 (E_RNA) where: Base-Base interactions energy: -51.986 where: short stacking energy: -25.402 Base-Backbone interact. energy: -1.242 local terms energy: -43.369528 where: bonds (distance) C4'-P energy: -5.466 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -102.868716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.868716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.868716 (E_RNA) where: Base-Base interactions energy: -42.690 where: short stacking energy: -26.375 Base-Backbone interact. energy: 1.956 local terms energy: -62.134083 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -99.404104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.404104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.404104 (E_RNA) where: Base-Base interactions energy: -32.303 where: short stacking energy: -31.799 Base-Backbone interact. energy: -0.008 local terms energy: -67.093132 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -81.281711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.281711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.281711 (E_RNA) where: Base-Base interactions energy: -26.579 where: short stacking energy: -26.579 Base-Backbone interact. energy: -0.065 local terms energy: -54.637776 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -256.682985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.682985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.682985 (E_RNA) where: Base-Base interactions energy: -171.450 where: short stacking energy: -62.679 Base-Backbone interact. energy: -1.014 local terms energy: -84.218884 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -233.804881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.804881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.804881 (E_RNA) where: Base-Base interactions energy: -145.947 where: short stacking energy: -83.964 Base-Backbone interact. energy: -0.013 local terms energy: -87.844996 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -236.117188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.117188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.117188 (E_RNA) where: Base-Base interactions energy: -147.479 where: short stacking energy: -82.049 Base-Backbone interact. energy: -0.051 local terms energy: -88.587444 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -206.378745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.378745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.378745 (E_RNA) where: Base-Base interactions energy: -122.961 where: short stacking energy: -67.744 Base-Backbone interact. energy: -0.103 local terms energy: -83.314599 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -21.251 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: 289 Temperature: 1.100000 Total energy: -187.469872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.469872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.469872 (E_RNA) where: Base-Base interactions energy: -110.353 where: short stacking energy: -59.989 Base-Backbone interact. energy: -0.455 local terms energy: -76.661876 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -96.747174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.747174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.747174 (E_RNA) where: Base-Base interactions energy: -29.377 where: short stacking energy: -27.581 Base-Backbone interact. energy: -0.109 local terms energy: -67.261260 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: 1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -97.539926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.539926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.539926 (E_RNA) where: Base-Base interactions energy: -38.263 where: short stacking energy: -32.551 Base-Backbone interact. energy: -0.388 local terms energy: -58.888381 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -105.971450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.971450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.971450 (E_RNA) where: Base-Base interactions energy: -46.996 where: short stacking energy: -28.860 Base-Backbone interact. energy: -0.377 local terms energy: -58.598520 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -3.670 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: 289 Temperature: 1.300000 Total energy: -94.522252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.522252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.522252 (E_RNA) where: Base-Base interactions energy: -33.386 where: short stacking energy: -28.186 Base-Backbone interact. energy: -0.196 local terms energy: -60.939976 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -84.433279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.433279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.433279 (E_RNA) where: Base-Base interactions energy: -32.856 where: short stacking energy: -30.346 Base-Backbone interact. energy: -0.371 local terms energy: -51.206421 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: 4.089 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: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -270.357985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.357985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.357985 (E_RNA) where: Base-Base interactions energy: -183.203 where: short stacking energy: -71.631 Base-Backbone interact. energy: -0.790 local terms energy: -86.365039 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -244.193224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.193224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.193224 (E_RNA) where: Base-Base interactions energy: -151.454 where: short stacking energy: -75.265 Base-Backbone interact. energy: -0.607 local terms energy: -92.132488 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -25.880 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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -243.039890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.039890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.039890 (E_RNA) where: Base-Base interactions energy: -154.826 where: short stacking energy: -83.391 Base-Backbone interact. energy: -3.491 local terms energy: -84.723086 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -206.700572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.700572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.700572 (E_RNA) where: Base-Base interactions energy: -121.969 where: short stacking energy: -70.097 Base-Backbone interact. energy: -0.082 local terms energy: -84.649040 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -192.191594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.191594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.191594 (E_RNA) where: Base-Base interactions energy: -116.862 where: short stacking energy: -55.275 Base-Backbone interact. energy: -0.375 local terms energy: -74.954869 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -17.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -97.635508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.635508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.635508 (E_RNA) where: Base-Base interactions energy: -37.302 where: short stacking energy: -35.078 Base-Backbone interact. energy: -0.041 local terms energy: -60.292511 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -1.341 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: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -102.617011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.617011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.617011 (E_RNA) where: Base-Base interactions energy: -43.582 where: short stacking energy: -29.350 Base-Backbone interact. energy: -0.859 local terms energy: -58.175314 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -87.870757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.870757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.870757 (E_RNA) where: Base-Base interactions energy: -28.277 where: short stacking energy: -28.277 Base-Backbone interact. energy: -0.435 local terms energy: -59.158142 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -95.928831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.928831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.928831 (E_RNA) where: Base-Base interactions energy: -41.694 where: short stacking energy: -31.320 Base-Backbone interact. energy: -0.128 local terms energy: -54.106663 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -7.218 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -2.700 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: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -86.322996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.322996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.322996 (E_RNA) where: Base-Base interactions energy: -31.020 where: short stacking energy: -27.824 Base-Backbone interact. energy: -0.507 local terms energy: -54.796285 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -275.388833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.388833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.388833 (E_RNA) where: Base-Base interactions energy: -188.076 where: short stacking energy: -76.759 Base-Backbone interact. energy: 0.386 local terms energy: -87.698489 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -247.430458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.430458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.430458 (E_RNA) where: Base-Base interactions energy: -149.068 where: short stacking energy: -76.442 Base-Backbone interact. energy: -1.058 local terms energy: -97.304950 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -238.723162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.723162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.723162 (E_RNA) where: Base-Base interactions energy: -159.987 where: short stacking energy: -78.167 Base-Backbone interact. energy: -0.007 local terms energy: -78.728653 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -21.496 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: 291 Temperature: 1.050000 Total energy: -211.833058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.833058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.833058 (E_RNA) where: Base-Base interactions energy: -126.939 where: short stacking energy: -62.668 Base-Backbone interact. energy: -0.393 local terms energy: -84.501245 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -19.111 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: 291 Temperature: 1.100000 Total energy: -185.333476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.333476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.333476 (E_RNA) where: Base-Base interactions energy: -118.203 where: short stacking energy: -65.822 Base-Backbone interact. energy: 0.885 local terms energy: -68.014907 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -17.222 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: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -126.645650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.645650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.645650 (E_RNA) where: Base-Base interactions energy: -64.105 where: short stacking energy: -47.290 Base-Backbone interact. energy: 0.303 local terms energy: -62.843884 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -98.847962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.847962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.847962 (E_RNA) where: Base-Base interactions energy: -35.527 where: short stacking energy: -30.997 Base-Backbone interact. energy: 0.067 local terms energy: -63.387887 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -93.289349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.289349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.289349 (E_RNA) where: Base-Base interactions energy: -29.477 where: short stacking energy: -27.125 Base-Backbone interact. energy: -0.428 local terms energy: -63.383780 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -85.818408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.818408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.818408 (E_RNA) where: Base-Base interactions energy: -32.039 where: short stacking energy: -32.039 Base-Backbone interact. energy: -0.075 local terms energy: -53.704245 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -90.140850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.140850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.140850 (E_RNA) where: Base-Base interactions energy: -34.359 where: short stacking energy: -32.378 Base-Backbone interact. energy: -0.018 local terms energy: -55.763195 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -252.197712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.197712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.197712 (E_RNA) where: Base-Base interactions energy: -161.295 where: short stacking energy: -82.999 Base-Backbone interact. energy: -0.053 local terms energy: -90.849512 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -25.686 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: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -254.402192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.402192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.402192 (E_RNA) where: Base-Base interactions energy: -169.529 where: short stacking energy: -72.500 Base-Backbone interact. energy: 0.030 local terms energy: -84.903075 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -20.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -203.624790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.624790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.624790 (E_RNA) where: Base-Base interactions energy: -115.627 where: short stacking energy: -65.614 Base-Backbone interact. energy: -0.102 local terms energy: -87.895824 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -21.287 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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -223.101571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.101571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.101571 (E_RNA) where: Base-Base interactions energy: -132.777 where: short stacking energy: -67.221 Base-Backbone interact. energy: 0.164 local terms energy: -90.488388 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -11.204 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: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -182.714166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.714166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.714166 (E_RNA) where: Base-Base interactions energy: -112.697 where: short stacking energy: -60.287 Base-Backbone interact. energy: -0.057 local terms energy: -69.959711 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -14.543 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: 292 Temperature: 1.150000 Total energy: -145.298517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.298517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.298517 (E_RNA) where: Base-Base interactions energy: -80.321 where: short stacking energy: -31.886 Base-Backbone interact. energy: -0.307 local terms energy: -64.670583 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -3.899 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: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -93.518356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.518356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.518356 (E_RNA) where: Base-Base interactions energy: -35.556 where: short stacking energy: -22.461 Base-Backbone interact. energy: 1.346 local terms energy: -59.308761 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: 0.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -93.874600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.874600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.874600 (E_RNA) where: Base-Base interactions energy: -27.997 where: short stacking energy: -27.682 Base-Backbone interact. energy: -0.159 local terms energy: -65.718409 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -84.627615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.627615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.627615 (E_RNA) where: Base-Base interactions energy: -23.669 where: short stacking energy: -20.223 Base-Backbone interact. energy: -0.209 local terms energy: -60.749898 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: 0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -88.132756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.132756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.132756 (E_RNA) where: Base-Base interactions energy: -35.087 where: short stacking energy: -10.411 Base-Backbone interact. energy: 0.021 local terms energy: -53.067263 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -254.374980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.374980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.374980 (E_RNA) where: Base-Base interactions energy: -161.246 where: short stacking energy: -80.955 Base-Backbone interact. energy: -0.005 local terms energy: -93.123746 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -257.907105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.907105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.907105 (E_RNA) where: Base-Base interactions energy: -176.755 where: short stacking energy: -73.438 Base-Backbone interact. energy: 0.468 local terms energy: -81.620155 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -20.614 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: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -207.098033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.098033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.098033 (E_RNA) where: Base-Base interactions energy: -123.250 where: short stacking energy: -66.954 Base-Backbone interact. energy: -0.008 local terms energy: -83.840530 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -11.789 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: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -199.944650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.944650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.944650 (E_RNA) where: Base-Base interactions energy: -122.856 where: short stacking energy: -56.415 Base-Backbone interact. energy: -0.642 local terms energy: -76.446185 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -7.979 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -209.072828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.072828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.072828 (E_RNA) where: Base-Base interactions energy: -130.663 where: short stacking energy: -61.661 Base-Backbone interact. energy: -0.197 local terms energy: -78.213392 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -116.495232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.495232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.495232 (E_RNA) where: Base-Base interactions energy: -50.794 where: short stacking energy: -37.487 Base-Backbone interact. energy: -0.339 local terms energy: -65.361935 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -10.198 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -92.881492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.881492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.881492 (E_RNA) where: Base-Base interactions energy: -40.849 where: short stacking energy: -29.778 Base-Backbone interact. energy: -0.080 local terms energy: -51.952143 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -5.873 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: 293 Temperature: 1.250000 Total energy: -112.090286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.090286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.090286 (E_RNA) where: Base-Base interactions energy: -64.378 where: short stacking energy: -34.376 Base-Backbone interact. energy: -0.778 local terms energy: -46.934046 where: bonds (distance) C4'-P energy: -4.398 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -88.007969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.007969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.007969 (E_RNA) where: Base-Base interactions energy: -26.148 where: short stacking energy: -25.850 Base-Backbone interact. energy: 0.196 local terms energy: -62.055550 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -12.882 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -82.831646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.831646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.831646 (E_RNA) where: Base-Base interactions energy: -36.975 where: short stacking energy: -33.133 Base-Backbone interact. energy: -0.239 local terms energy: -45.617082 where: bonds (distance) C4'-P energy: -6.802 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -256.282662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.282662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.282662 (E_RNA) where: Base-Base interactions energy: -162.164 where: short stacking energy: -75.571 Base-Backbone interact. energy: -0.075 local terms energy: -94.043408 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -267.760836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.760836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.760836 (E_RNA) where: Base-Base interactions energy: -171.734 where: short stacking energy: -72.339 Base-Backbone interact. energy: -0.558 local terms energy: -95.469292 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -208.328009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.328009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.328009 (E_RNA) where: Base-Base interactions energy: -127.343 where: short stacking energy: -67.653 Base-Backbone interact. energy: -0.591 local terms energy: -80.393820 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -202.132623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.132623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.132623 (E_RNA) where: Base-Base interactions energy: -124.471 where: short stacking energy: -67.418 Base-Backbone interact. energy: -0.424 local terms energy: -77.237857 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -16.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -210.142531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.142531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.142531 (E_RNA) where: Base-Base interactions energy: -126.608 where: short stacking energy: -59.474 Base-Backbone interact. energy: -0.224 local terms energy: -83.310377 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -117.046461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.046461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.046461 (E_RNA) where: Base-Base interactions energy: -37.250 where: short stacking energy: -36.386 Base-Backbone interact. energy: -0.077 local terms energy: -79.719784 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -104.179191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.179191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.179191 (E_RNA) where: Base-Base interactions energy: -45.310 where: short stacking energy: -41.403 Base-Backbone interact. energy: -0.144 local terms energy: -58.725418 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -10.385 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -127.608984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.608984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.608984 (E_RNA) where: Base-Base interactions energy: -73.333 where: short stacking energy: -38.971 Base-Backbone interact. energy: 0.772 local terms energy: -55.048513 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -9.945 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -90.188629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.188629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.188629 (E_RNA) where: Base-Base interactions energy: -26.998 where: short stacking energy: -26.998 Base-Backbone interact. energy: -0.594 local terms energy: -62.596454 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -3.872 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: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -85.205228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.205228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.205228 (E_RNA) where: Base-Base interactions energy: -29.742 where: short stacking energy: -28.042 Base-Backbone interact. energy: -0.117 local terms energy: -55.346191 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -2.288 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: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -258.632988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.632988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.632988 (E_RNA) where: Base-Base interactions energy: -168.822 where: short stacking energy: -78.017 Base-Backbone interact. energy: -0.021 local terms energy: -89.789620 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -21.686 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: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -266.667902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.667902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.667902 (E_RNA) where: Base-Base interactions energy: -179.763 where: short stacking energy: -73.364 Base-Backbone interact. energy: -0.230 local terms energy: -86.674706 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -21.368 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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -214.841808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.841808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.841808 (E_RNA) where: Base-Base interactions energy: -131.488 where: short stacking energy: -74.135 Base-Backbone interact. energy: -0.115 local terms energy: -83.238279 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -21.447 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: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -228.284652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.284652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.284652 (E_RNA) where: Base-Base interactions energy: -140.955 where: short stacking energy: -77.566 Base-Backbone interact. energy: -0.426 local terms energy: -86.903452 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -27.036 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: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -197.301475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.301475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.301475 (E_RNA) where: Base-Base interactions energy: -115.813 where: short stacking energy: -65.373 Base-Backbone interact. energy: -0.360 local terms energy: -81.129101 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -118.842028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.842028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.842028 (E_RNA) where: Base-Base interactions energy: -55.226 where: short stacking energy: -32.080 Base-Backbone interact. energy: 0.072 local terms energy: -63.687256 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -9.614 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: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -103.885958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.885958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.885958 (E_RNA) where: Base-Base interactions energy: -39.937 where: short stacking energy: -36.964 Base-Backbone interact. energy: -0.225 local terms energy: -63.723561 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -114.508020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.508020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.508020 (E_RNA) where: Base-Base interactions energy: -58.017 where: short stacking energy: -35.062 Base-Backbone interact. energy: -0.085 local terms energy: -56.405790 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: 0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -81.213717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.213717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.213717 (E_RNA) where: Base-Base interactions energy: -26.813 where: short stacking energy: -26.555 Base-Backbone interact. energy: 0.277 local terms energy: -54.677388 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -11.091 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -83.545674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.545674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.545674 (E_RNA) where: Base-Base interactions energy: -42.827 where: short stacking energy: -27.922 Base-Backbone interact. energy: 3.065 local terms energy: -43.782822 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -11.984 flat angles C4'-P-C4' energy: -5.083 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -250.854643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.854643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.854643 (E_RNA) where: Base-Base interactions energy: -151.703 where: short stacking energy: -78.270 Base-Backbone interact. energy: -0.040 local terms energy: -99.112229 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -265.854428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.854428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.854428 (E_RNA) where: Base-Base interactions energy: -179.676 where: short stacking energy: -79.718 Base-Backbone interact. energy: -0.534 local terms energy: -85.644744 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -26.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -219.784749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.784749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.784749 (E_RNA) where: Base-Base interactions energy: -142.789 where: short stacking energy: -67.236 Base-Backbone interact. energy: 0.222 local terms energy: -77.217104 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -18.944 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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -199.746652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.746652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.746652 (E_RNA) where: Base-Base interactions energy: -110.122 where: short stacking energy: -56.279 Base-Backbone interact. energy: -0.364 local terms energy: -89.261383 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -204.603010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.603010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.603010 (E_RNA) where: Base-Base interactions energy: -122.700 where: short stacking energy: -66.198 Base-Backbone interact. energy: -0.397 local terms energy: -81.506437 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -12.308 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -114.159065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.159065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.159065 (E_RNA) where: Base-Base interactions energy: -48.723 where: short stacking energy: -38.539 Base-Backbone interact. energy: -0.076 local terms energy: -65.359874 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -105.363707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.363707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.363707 (E_RNA) where: Base-Base interactions energy: -46.310 where: short stacking energy: -40.138 Base-Backbone interact. energy: -0.061 local terms energy: -58.992657 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -94.507614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.507614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.507614 (E_RNA) where: Base-Base interactions energy: -35.961 where: short stacking energy: -30.180 Base-Backbone interact. energy: -0.204 local terms energy: -58.343104 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -96.458693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.458693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.458693 (E_RNA) where: Base-Base interactions energy: -31.213 where: short stacking energy: -31.213 Base-Backbone interact. energy: -0.020 local terms energy: -65.224834 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -82.113922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.113922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.113922 (E_RNA) where: Base-Base interactions energy: -33.630 where: short stacking energy: -28.787 Base-Backbone interact. energy: 0.579 local terms energy: -49.063113 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -7.073 flat angles P-C4'-P energy: 2.430 tors. eta vs tors. theta energy: -6.578 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: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -251.397826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.397826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.397826 (E_RNA) where: Base-Base interactions energy: -159.996 where: short stacking energy: -85.508 Base-Backbone interact. energy: -0.047 local terms energy: -91.355138 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -264.564941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.564941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.564941 (E_RNA) where: Base-Base interactions energy: -180.552 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.679 local terms energy: -83.334299 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -236.310242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.310242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.310242 (E_RNA) where: Base-Base interactions energy: -148.409 where: short stacking energy: -78.799 Base-Backbone interact. energy: -0.473 local terms energy: -87.428397 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -196.962450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.962450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.962450 (E_RNA) where: Base-Base interactions energy: -114.430 where: short stacking energy: -61.890 Base-Backbone interact. energy: -0.014 local terms energy: -82.519357 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -184.999057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.999057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.999057 (E_RNA) where: Base-Base interactions energy: -107.487 where: short stacking energy: -57.242 Base-Backbone interact. energy: 0.182 local terms energy: -77.693949 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -104.517203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.517203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.517203 (E_RNA) where: Base-Base interactions energy: -34.886 where: short stacking energy: -33.239 Base-Backbone interact. energy: -0.101 local terms energy: -69.530636 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -9.645 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: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -111.693346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.693346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.693346 (E_RNA) where: Base-Base interactions energy: -49.818 where: short stacking energy: -38.263 Base-Backbone interact. energy: 1.040 local terms energy: -62.914784 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -11.174 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -104.429047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.429047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.429047 (E_RNA) where: Base-Base interactions energy: -42.887 where: short stacking energy: -35.842 Base-Backbone interact. energy: 0.131 local terms energy: -61.672897 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -10.618 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: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -87.520268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.520268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.520268 (E_RNA) where: Base-Base interactions energy: -20.945 where: short stacking energy: -18.088 Base-Backbone interact. energy: -0.043 local terms energy: -66.532297 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -85.529766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.529766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.529766 (E_RNA) where: Base-Base interactions energy: -38.841 where: short stacking energy: -25.127 Base-Backbone interact. energy: 0.366 local terms energy: -47.054799 where: bonds (distance) C4'-P energy: -6.810 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -253.116315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.116315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.116315 (E_RNA) where: Base-Base interactions energy: -165.337 where: short stacking energy: -77.934 Base-Backbone interact. energy: -0.014 local terms energy: -87.765286 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -24.287 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -253.068363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.068363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.068363 (E_RNA) where: Base-Base interactions energy: -175.457 where: short stacking energy: -73.122 Base-Backbone interact. energy: -0.922 local terms energy: -76.689768 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -21.413 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: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -242.571474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.571474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.571474 (E_RNA) where: Base-Base interactions energy: -147.835 where: short stacking energy: -79.754 Base-Backbone interact. energy: -0.228 local terms energy: -94.508644 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -198.929953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.929953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.929953 (E_RNA) where: Base-Base interactions energy: -119.309 where: short stacking energy: -66.227 Base-Backbone interact. energy: 1.280 local terms energy: -80.901744 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -170.455431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.455431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.455431 (E_RNA) where: Base-Base interactions energy: -97.374 where: short stacking energy: -42.146 Base-Backbone interact. energy: -0.195 local terms energy: -72.886935 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -105.275453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.275453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.275453 (E_RNA) where: Base-Base interactions energy: -42.447 where: short stacking energy: -27.042 Base-Backbone interact. energy: 0.518 local terms energy: -63.346440 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -94.896316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.896316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.896316 (E_RNA) where: Base-Base interactions energy: -41.952 where: short stacking energy: -22.400 Base-Backbone interact. energy: 1.477 local terms energy: -54.421156 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -97.685672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.685672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.685672 (E_RNA) where: Base-Base interactions energy: -42.857 where: short stacking energy: -26.706 Base-Backbone interact. energy: -0.124 local terms energy: -54.704018 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -91.260277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.260277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.260277 (E_RNA) where: Base-Base interactions energy: -27.968 where: short stacking energy: -22.734 Base-Backbone interact. energy: 0.100 local terms energy: -63.392763 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -91.408940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.408940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.408940 (E_RNA) where: Base-Base interactions energy: -38.460 where: short stacking energy: -35.537 Base-Backbone interact. energy: 1.199 local terms energy: -54.148033 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -3.197 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: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -257.784632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.784632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.784632 (E_RNA) where: Base-Base interactions energy: -164.146 where: short stacking energy: -77.618 Base-Backbone interact. energy: -0.434 local terms energy: -93.204683 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -273.616454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.616454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.616454 (E_RNA) where: Base-Base interactions energy: -187.856 where: short stacking energy: -82.361 Base-Backbone interact. energy: -0.323 local terms energy: -85.437850 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -224.862207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.862207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.862207 (E_RNA) where: Base-Base interactions energy: -137.889 where: short stacking energy: -70.080 Base-Backbone interact. energy: -0.001 local terms energy: -86.971866 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -190.862447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.862447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.862447 (E_RNA) where: Base-Base interactions energy: -110.200 where: short stacking energy: -54.598 Base-Backbone interact. energy: -0.044 local terms energy: -80.618064 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -15.599 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -159.968889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.968889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.968889 (E_RNA) where: Base-Base interactions energy: -91.721 where: short stacking energy: -43.895 Base-Backbone interact. energy: -0.253 local terms energy: -67.994849 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -126.454573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.454573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.454573 (E_RNA) where: Base-Base interactions energy: -61.376 where: short stacking energy: -36.255 Base-Backbone interact. energy: -0.100 local terms energy: -64.978536 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -101.347426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.347426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.347426 (E_RNA) where: Base-Base interactions energy: -39.953 where: short stacking energy: -39.953 Base-Backbone interact. energy: -0.267 local terms energy: -61.127229 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -7.362 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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -104.214319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.214319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.214319 (E_RNA) where: Base-Base interactions energy: -41.493 where: short stacking energy: -32.943 Base-Backbone interact. energy: 0.216 local terms energy: -62.936569 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -89.000718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.000718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.000718 (E_RNA) where: Base-Base interactions energy: -29.368 where: short stacking energy: -27.018 Base-Backbone interact. energy: -0.151 local terms energy: -59.482192 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -8.758 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -3.562 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: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -85.323761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.323761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.323761 (E_RNA) where: Base-Base interactions energy: -29.499 where: short stacking energy: -29.499 Base-Backbone interact. energy: -0.194 local terms energy: -55.630275 where: bonds (distance) C4'-P energy: -9.530 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -7.391 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: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -268.953427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.953427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.953427 (E_RNA) where: Base-Base interactions energy: -175.105 where: short stacking energy: -75.752 Base-Backbone interact. energy: -1.269 local terms energy: -92.579131 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -22.364 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: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -243.785213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.785213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.785213 (E_RNA) where: Base-Base interactions energy: -160.503 where: short stacking energy: -77.716 Base-Backbone interact. energy: -0.134 local terms energy: -83.148774 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -220.291600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.291600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.291600 (E_RNA) where: Base-Base interactions energy: -148.724 where: short stacking energy: -55.025 Base-Backbone interact. energy: -0.200 local terms energy: -71.367413 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -13.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -193.699872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.699872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.699872 (E_RNA) where: Base-Base interactions energy: -118.751 where: short stacking energy: -65.326 Base-Backbone interact. energy: -0.009 local terms energy: -74.939605 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -152.167700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.167700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.167700 (E_RNA) where: Base-Base interactions energy: -88.254 where: short stacking energy: -55.180 Base-Backbone interact. energy: 0.509 local terms energy: -64.423057 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -152.612916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.612916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.612916 (E_RNA) where: Base-Base interactions energy: -82.576 where: short stacking energy: -46.288 Base-Backbone interact. energy: -0.101 local terms energy: -69.935504 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -8.979 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: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -90.692691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.692691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.692691 (E_RNA) where: Base-Base interactions energy: -27.816 where: short stacking energy: -25.754 Base-Backbone interact. energy: -0.222 local terms energy: -62.653925 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -95.425216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.425216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.425216 (E_RNA) where: Base-Base interactions energy: -38.367 where: short stacking energy: -25.861 Base-Backbone interact. energy: -0.111 local terms energy: -56.947193 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -99.357138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.357138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.357138 (E_RNA) where: Base-Base interactions energy: -39.452 where: short stacking energy: -33.738 Base-Backbone interact. energy: 0.077 local terms energy: -59.981871 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -79.727722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.727722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.727722 (E_RNA) where: Base-Base interactions energy: -37.668 where: short stacking energy: -24.593 Base-Backbone interact. energy: -0.182 local terms energy: -41.877328 where: bonds (distance) C4'-P energy: -9.986 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: 5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -261.240156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.240156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.240156 (E_RNA) where: Base-Base interactions energy: -172.907 where: short stacking energy: -77.205 Base-Backbone interact. energy: -0.174 local terms energy: -88.158825 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -234.445583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.445583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.445583 (E_RNA) where: Base-Base interactions energy: -152.359 where: short stacking energy: -65.370 Base-Backbone interact. energy: -0.318 local terms energy: -81.768327 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -16.413 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: 301 Temperature: 1.000000 Total energy: -234.376322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.376322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.376322 (E_RNA) where: Base-Base interactions energy: -147.416 where: short stacking energy: -68.956 Base-Backbone interact. energy: -0.050 local terms energy: -86.910955 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -204.130776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.130776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.130776 (E_RNA) where: Base-Base interactions energy: -126.906 where: short stacking energy: -73.921 Base-Backbone interact. energy: -0.023 local terms energy: -77.202219 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -153.882963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.882963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.882963 (E_RNA) where: Base-Base interactions energy: -83.573 where: short stacking energy: -43.935 Base-Backbone interact. energy: -1.142 local terms energy: -69.167280 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -166.518571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.518571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.518571 (E_RNA) where: Base-Base interactions energy: -96.634 where: short stacking energy: -60.535 Base-Backbone interact. energy: 0.530 local terms energy: -70.414007 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -12.699 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: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -109.220426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.220426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.220426 (E_RNA) where: Base-Base interactions energy: -41.229 where: short stacking energy: -41.229 Base-Backbone interact. energy: -0.216 local terms energy: -67.776222 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -89.859633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.859633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.859633 (E_RNA) where: Base-Base interactions energy: -30.398 where: short stacking energy: -24.903 Base-Backbone interact. energy: -0.347 local terms energy: -59.114955 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: 2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -82.279449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.279449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.279449 (E_RNA) where: Base-Base interactions energy: -26.702 where: short stacking energy: -22.274 Base-Backbone interact. energy: -0.629 local terms energy: -54.947955 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -105.115553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.115553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.115553 (E_RNA) where: Base-Base interactions energy: -49.868 where: short stacking energy: -26.792 Base-Backbone interact. energy: -0.388 local terms energy: -54.858876 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -3.551 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -261.222794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.222794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.222794 (E_RNA) where: Base-Base interactions energy: -177.752 where: short stacking energy: -77.444 Base-Backbone interact. energy: 0.054 local terms energy: -83.525376 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -21.837 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: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -229.730604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.730604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.730604 (E_RNA) where: Base-Base interactions energy: -143.315 where: short stacking energy: -62.776 Base-Backbone interact. energy: -0.353 local terms energy: -86.063498 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -16.510 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: 302 Temperature: 1.000000 Total energy: -241.975277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.975277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.975277 (E_RNA) where: Base-Base interactions energy: -146.039 where: short stacking energy: -71.582 Base-Backbone interact. energy: -0.070 local terms energy: -95.867016 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -191.538844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.538844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.538844 (E_RNA) where: Base-Base interactions energy: -114.992 where: short stacking energy: -62.181 Base-Backbone interact. energy: -0.025 local terms energy: -76.522626 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -141.123247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.123247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.123247 (E_RNA) where: Base-Base interactions energy: -64.875 where: short stacking energy: -39.622 Base-Backbone interact. energy: -0.061 local terms energy: -76.186882 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -8.867 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: 302 Temperature: 1.150000 Total energy: -138.322125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.322125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.322125 (E_RNA) where: Base-Base interactions energy: -63.646 where: short stacking energy: -34.576 Base-Backbone interact. energy: -0.105 local terms energy: -74.571529 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -10.435 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: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -101.000098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.000098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.000098 (E_RNA) where: Base-Base interactions energy: -30.718 where: short stacking energy: -23.858 Base-Backbone interact. energy: 1.063 local terms energy: -71.345975 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -4.358 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: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -95.570363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.570363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.570363 (E_RNA) where: Base-Base interactions energy: -36.554 where: short stacking energy: -24.807 Base-Backbone interact. energy: -0.423 local terms energy: -58.593491 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -9.467 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: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -107.925092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.925092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.925092 (E_RNA) where: Base-Base interactions energy: -53.984 where: short stacking energy: -33.414 Base-Backbone interact. energy: -0.033 local terms energy: -53.908357 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -91.212655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.212655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.212655 (E_RNA) where: Base-Base interactions energy: -48.932 where: short stacking energy: -27.453 Base-Backbone interact. energy: 0.115 local terms energy: -42.394987 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -9.624 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -268.358535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.358535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.358535 (E_RNA) where: Base-Base interactions energy: -178.810 where: short stacking energy: -78.124 Base-Backbone interact. energy: 0.041 local terms energy: -89.589545 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -223.162934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.162934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.162934 (E_RNA) where: Base-Base interactions energy: -138.829 where: short stacking energy: -69.412 Base-Backbone interact. energy: -0.512 local terms energy: -83.821778 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -212.074213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.074213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.074213 (E_RNA) where: Base-Base interactions energy: -135.881 where: short stacking energy: -59.529 Base-Backbone interact. energy: -0.324 local terms energy: -75.869139 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -203.340254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.340254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.340254 (E_RNA) where: Base-Base interactions energy: -117.387 where: short stacking energy: -65.201 Base-Backbone interact. energy: -0.038 local terms energy: -85.915370 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -19.425 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: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -147.403604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.403604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.403604 (E_RNA) where: Base-Base interactions energy: -86.832 where: short stacking energy: -47.047 Base-Backbone interact. energy: -0.134 local terms energy: -60.437587 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -10.838 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -10.222 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: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -103.471634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.471634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.471634 (E_RNA) where: Base-Base interactions energy: -37.307 where: short stacking energy: -35.951 Base-Backbone interact. energy: -0.044 local terms energy: -66.121300 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -8.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -98.196232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.196232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.196232 (E_RNA) where: Base-Base interactions energy: -36.232 where: short stacking energy: -36.232 Base-Backbone interact. energy: 0.053 local terms energy: -62.016751 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -2.133 tors. eta vs tors. theta energy: -9.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -139.953340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.953340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.953340 (E_RNA) where: Base-Base interactions energy: -82.124 where: short stacking energy: -40.358 Base-Backbone interact. energy: -0.106 local terms energy: -57.723105 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -7.770 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -9.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -77.985946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.985946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.985946 (E_RNA) where: Base-Base interactions energy: -24.632 where: short stacking energy: -13.051 Base-Backbone interact. energy: 0.759 local terms energy: -54.112720 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: 4.358 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: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -76.136267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.136267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.136267 (E_RNA) where: Base-Base interactions energy: -23.045 where: short stacking energy: -23.045 Base-Backbone interact. energy: -0.238 local terms energy: -52.853239 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -11.462 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -8.527 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: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -276.332622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.332622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.332622 (E_RNA) where: Base-Base interactions energy: -188.993 where: short stacking energy: -82.054 Base-Backbone interact. energy: -0.819 local terms energy: -86.520645 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -21.993 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: 304 Temperature: 0.950000 Total energy: -232.761893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.761893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.761893 (E_RNA) where: Base-Base interactions energy: -143.846 where: short stacking energy: -74.410 Base-Backbone interact. energy: -0.193 local terms energy: -88.723260 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -24.375 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: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -203.009308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.009308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.009308 (E_RNA) where: Base-Base interactions energy: -112.478 where: short stacking energy: -61.745 Base-Backbone interact. energy: -0.066 local terms energy: -90.466013 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -11.887 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: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -200.000864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.000864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.000864 (E_RNA) where: Base-Base interactions energy: -130.164 where: short stacking energy: -58.138 Base-Backbone interact. energy: -0.261 local terms energy: -69.575701 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -4.256 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -151.746125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.746125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.746125 (E_RNA) where: Base-Base interactions energy: -79.430 where: short stacking energy: -41.588 Base-Backbone interact. energy: -0.519 local terms energy: -71.796580 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -9.513 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: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -109.803552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.803552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.803552 (E_RNA) where: Base-Base interactions energy: -42.805 where: short stacking energy: -36.710 Base-Backbone interact. energy: -0.074 local terms energy: -66.924564 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -105.691334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.691334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.691334 (E_RNA) where: Base-Base interactions energy: -39.911 where: short stacking energy: -28.566 Base-Backbone interact. energy: -0.236 local terms energy: -65.544115 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -94.857377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.857377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.857377 (E_RNA) where: Base-Base interactions energy: -25.345 where: short stacking energy: -22.990 Base-Backbone interact. energy: -0.281 local terms energy: -69.231770 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -80.255895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.255895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.255895 (E_RNA) where: Base-Base interactions energy: -28.848 where: short stacking energy: -28.391 Base-Backbone interact. energy: 0.073 local terms energy: -51.480177 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -9.514 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -85.546187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.546187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.546187 (E_RNA) where: Base-Base interactions energy: -37.644 where: short stacking energy: -25.950 Base-Backbone interact. energy: 0.744 local terms energy: -48.646426 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -10.371 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -266.938993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.938993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.938993 (E_RNA) where: Base-Base interactions energy: -177.530 where: short stacking energy: -69.735 Base-Backbone interact. energy: -1.084 local terms energy: -88.324994 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -240.110567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.110567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.110567 (E_RNA) where: Base-Base interactions energy: -148.961 where: short stacking energy: -71.064 Base-Backbone interact. energy: -0.093 local terms energy: -91.056145 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -200.113321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.113321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.113321 (E_RNA) where: Base-Base interactions energy: -112.432 where: short stacking energy: -62.475 Base-Backbone interact. energy: -0.299 local terms energy: -87.382372 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -180.336533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.336533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.336533 (E_RNA) where: Base-Base interactions energy: -108.274 where: short stacking energy: -40.501 Base-Backbone interact. energy: -0.259 local terms energy: -71.804016 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -10.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -155.618566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.618566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.618566 (E_RNA) where: Base-Base interactions energy: -86.723 where: short stacking energy: -41.449 Base-Backbone interact. energy: -0.335 local terms energy: -68.560358 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -112.326225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.326225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.326225 (E_RNA) where: Base-Base interactions energy: -50.346 where: short stacking energy: -36.665 Base-Backbone interact. energy: -0.293 local terms energy: -61.687260 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -89.421190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.421190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.421190 (E_RNA) where: Base-Base interactions energy: -30.864 where: short stacking energy: -30.864 Base-Backbone interact. energy: -0.429 local terms energy: -58.127919 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -0.245 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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -90.745397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.745397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.745397 (E_RNA) where: Base-Base interactions energy: -27.918 where: short stacking energy: -27.918 Base-Backbone interact. energy: -0.692 local terms energy: -62.135621 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: 0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -87.417926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.417926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.417926 (E_RNA) where: Base-Base interactions energy: -34.539 where: short stacking energy: -17.419 Base-Backbone interact. energy: -0.208 local terms energy: -52.671093 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -2.816 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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -90.915315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.915315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.915315 (E_RNA) where: Base-Base interactions energy: -42.421 where: short stacking energy: -22.328 Base-Backbone interact. energy: -0.434 local terms energy: -48.060554 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -267.072053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.072053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.072053 (E_RNA) where: Base-Base interactions energy: -177.169 where: short stacking energy: -73.250 Base-Backbone interact. energy: -0.132 local terms energy: -89.771583 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -13.747 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: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -245.853172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.853172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.853172 (E_RNA) where: Base-Base interactions energy: -152.861 where: short stacking energy: -76.555 Base-Backbone interact. energy: 0.160 local terms energy: -93.152333 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -24.574 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -200.285045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.285045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.285045 (E_RNA) where: Base-Base interactions energy: -119.147 where: short stacking energy: -63.343 Base-Backbone interact. energy: -0.133 local terms energy: -81.005453 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -211.409857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.409857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.409857 (E_RNA) where: Base-Base interactions energy: -133.844 where: short stacking energy: -67.517 Base-Backbone interact. energy: -0.205 local terms energy: -77.361247 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -142.191159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.191159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.191159 (E_RNA) where: Base-Base interactions energy: -70.885 where: short stacking energy: -37.868 Base-Backbone interact. energy: -0.097 local terms energy: -71.209342 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -97.913467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.913467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.913467 (E_RNA) where: Base-Base interactions energy: -37.441 where: short stacking energy: -36.798 Base-Backbone interact. energy: -0.076 local terms energy: -60.395893 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -96.812089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.812089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.812089 (E_RNA) where: Base-Base interactions energy: -41.233 where: short stacking energy: -33.797 Base-Backbone interact. energy: -0.063 local terms energy: -55.515693 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -93.794662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.794662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.794662 (E_RNA) where: Base-Base interactions energy: -37.221 where: short stacking energy: -20.989 Base-Backbone interact. energy: -1.258 local terms energy: -55.315135 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -12.437 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -95.571480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.571480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.571480 (E_RNA) where: Base-Base interactions energy: -40.067 where: short stacking energy: -18.683 Base-Backbone interact. energy: 0.092 local terms energy: -55.596741 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -92.535310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.535310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.535310 (E_RNA) where: Base-Base interactions energy: -37.938 where: short stacking energy: -33.209 Base-Backbone interact. energy: -0.709 local terms energy: -53.888450 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -269.448638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.448638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.448638 (E_RNA) where: Base-Base interactions energy: -175.568 where: short stacking energy: -78.184 Base-Backbone interact. energy: -1.649 local terms energy: -92.231878 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -241.512761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.512761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.512761 (E_RNA) where: Base-Base interactions energy: -153.142 where: short stacking energy: -76.850 Base-Backbone interact. energy: -0.616 local terms energy: -87.754740 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -210.575639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.575639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.575639 (E_RNA) where: Base-Base interactions energy: -126.018 where: short stacking energy: -76.410 Base-Backbone interact. energy: -0.361 local terms energy: -84.196504 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -19.528 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -225.886637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.886637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.886637 (E_RNA) where: Base-Base interactions energy: -142.373 where: short stacking energy: -70.356 Base-Backbone interact. energy: -0.099 local terms energy: -83.414060 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -108.824437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.824437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.824437 (E_RNA) where: Base-Base interactions energy: -48.116 where: short stacking energy: -25.571 Base-Backbone interact. energy: -0.342 local terms energy: -60.365920 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: 0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -115.923919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.923919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.923919 (E_RNA) where: Base-Base interactions energy: -47.810 where: short stacking energy: -39.540 Base-Backbone interact. energy: -0.230 local terms energy: -67.884187 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -129.888503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.888503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.888503 (E_RNA) where: Base-Base interactions energy: -68.513 where: short stacking energy: -29.764 Base-Backbone interact. energy: -0.253 local terms energy: -61.122666 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -92.681987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.681987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.681987 (E_RNA) where: Base-Base interactions energy: -21.597 where: short stacking energy: -20.807 Base-Backbone interact. energy: -0.287 local terms energy: -70.798327 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -89.672851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.672851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.672851 (E_RNA) where: Base-Base interactions energy: -41.002 where: short stacking energy: -28.678 Base-Backbone interact. energy: -0.151 local terms energy: -48.519219 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -1.788 tors. eta vs tors. theta energy: -1.314 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: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -87.267217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.267217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.267217 (E_RNA) where: Base-Base interactions energy: -30.222 where: short stacking energy: -23.691 Base-Backbone interact. energy: -0.098 local terms energy: -56.946797 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -9.922 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -3.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -266.773908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.773908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.773908 (E_RNA) where: Base-Base interactions energy: -180.866 where: short stacking energy: -80.786 Base-Backbone interact. energy: -0.529 local terms energy: -85.378705 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -247.279417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.279417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.279417 (E_RNA) where: Base-Base interactions energy: -153.466 where: short stacking energy: -69.505 Base-Backbone interact. energy: -0.065 local terms energy: -93.747880 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -25.312 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: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -191.732430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.732430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.732430 (E_RNA) where: Base-Base interactions energy: -114.024 where: short stacking energy: -61.511 Base-Backbone interact. energy: -0.214 local terms energy: -77.494373 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -3.487 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -231.870007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.870007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.870007 (E_RNA) where: Base-Base interactions energy: -146.323 where: short stacking energy: -60.280 Base-Backbone interact. energy: -0.748 local terms energy: -84.799887 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -20.338 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: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -121.366202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.366202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.366202 (E_RNA) where: Base-Base interactions energy: -65.629 where: short stacking energy: -44.913 Base-Backbone interact. energy: -0.680 local terms energy: -55.057425 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -3.806 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: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -99.747153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.747153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.747153 (E_RNA) where: Base-Base interactions energy: -35.830 where: short stacking energy: -31.572 Base-Backbone interact. energy: -0.210 local terms energy: -63.706968 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -8.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -109.264215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.264215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.264215 (E_RNA) where: Base-Base interactions energy: -53.771 where: short stacking energy: -34.744 Base-Backbone interact. energy: -0.402 local terms energy: -55.090586 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: 1.389 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: 308 Temperature: 1.250000 Total energy: -92.357727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.357727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.357727 (E_RNA) where: Base-Base interactions energy: -47.807 where: short stacking energy: -34.585 Base-Backbone interact. energy: -0.228 local terms energy: -44.322043 where: bonds (distance) C4'-P energy: -6.977 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -7.488 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: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -78.994669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.994669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.994669 (E_RNA) where: Base-Base interactions energy: -31.190 where: short stacking energy: -17.261 Base-Backbone interact. energy: -0.067 local terms energy: -47.737513 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -6.146 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: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -79.822033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.822033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.822033 (E_RNA) where: Base-Base interactions energy: -19.002 where: short stacking energy: -15.244 Base-Backbone interact. energy: -0.183 local terms energy: -60.636479 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -277.564786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.564786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.564786 (E_RNA) where: Base-Base interactions energy: -191.723 where: short stacking energy: -82.594 Base-Backbone interact. energy: 0.493 local terms energy: -86.334464 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -243.224159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.224159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.224159 (E_RNA) where: Base-Base interactions energy: -157.559 where: short stacking energy: -79.838 Base-Backbone interact. energy: -0.014 local terms energy: -85.650972 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -204.874985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.874985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.874985 (E_RNA) where: Base-Base interactions energy: -121.178 where: short stacking energy: -67.880 Base-Backbone interact. energy: -0.025 local terms energy: -83.672244 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -210.655191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.655191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.655191 (E_RNA) where: Base-Base interactions energy: -135.177 where: short stacking energy: -55.417 Base-Backbone interact. energy: -1.540 local terms energy: -73.937935 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -131.051366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.051366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.051366 (E_RNA) where: Base-Base interactions energy: -65.421 where: short stacking energy: -49.167 Base-Backbone interact. energy: -0.366 local terms energy: -65.264188 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -9.232 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: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -95.221939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.221939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.221939 (E_RNA) where: Base-Base interactions energy: -28.690 where: short stacking energy: -27.729 Base-Backbone interact. energy: -0.200 local terms energy: -66.331619 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -96.864378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.864378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.864378 (E_RNA) where: Base-Base interactions energy: -34.492 where: short stacking energy: -34.492 Base-Backbone interact. energy: -0.146 local terms energy: -62.226779 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -90.420992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.420992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.420992 (E_RNA) where: Base-Base interactions energy: -29.696 where: short stacking energy: -23.375 Base-Backbone interact. energy: 0.142 local terms energy: -60.866696 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -1.942 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: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -83.431694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.431694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.431694 (E_RNA) where: Base-Base interactions energy: -31.616 where: short stacking energy: -30.438 Base-Backbone interact. energy: -0.071 local terms energy: -51.744886 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -87.135465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.135465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.135465 (E_RNA) where: Base-Base interactions energy: -30.869 where: short stacking energy: -21.591 Base-Backbone interact. energy: -0.027 local terms energy: -56.239364 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -8.588 flat angles P-C4'-P energy: -11.311 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: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -265.823582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.823582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.823582 (E_RNA) where: Base-Base interactions energy: -177.148 where: short stacking energy: -74.130 Base-Backbone interact. energy: -1.908 local terms energy: -86.767579 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -249.248192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.248192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.248192 (E_RNA) where: Base-Base interactions energy: -154.920 where: short stacking energy: -85.159 Base-Backbone interact. energy: -0.045 local terms energy: -94.282957 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -28.640 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: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -225.394872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.394872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.394872 (E_RNA) where: Base-Base interactions energy: -144.802 where: short stacking energy: -63.621 Base-Backbone interact. energy: -0.104 local terms energy: -80.488515 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -15.814 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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -197.537105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.537105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.537105 (E_RNA) where: Base-Base interactions energy: -111.967 where: short stacking energy: -62.673 Base-Backbone interact. energy: -0.208 local terms energy: -85.362045 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -19.657 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -112.925955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.925955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.925955 (E_RNA) where: Base-Base interactions energy: -58.679 where: short stacking energy: -28.933 Base-Backbone interact. energy: -0.720 local terms energy: -53.526717 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -3.737 tors. eta vs tors. theta energy: -0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -104.022225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.022225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.022225 (E_RNA) where: Base-Base interactions energy: -45.323 where: short stacking energy: -45.323 Base-Backbone interact. energy: -0.125 local terms energy: -58.574829 where: bonds (distance) C4'-P energy: -9.956 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -4.435 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -104.349750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.349750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.349750 (E_RNA) where: Base-Base interactions energy: -36.111 where: short stacking energy: -34.633 Base-Backbone interact. energy: -0.080 local terms energy: -68.158832 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -109.895816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.895816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.895816 (E_RNA) where: Base-Base interactions energy: -58.037 where: short stacking energy: -28.479 Base-Backbone interact. energy: -0.180 local terms energy: -51.679339 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: 4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -89.852089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.852089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.852089 (E_RNA) where: Base-Base interactions energy: -34.970 where: short stacking energy: -23.971 Base-Backbone interact. energy: -1.020 local terms energy: -53.861856 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: 0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -82.183004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.183004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.183004 (E_RNA) where: Base-Base interactions energy: -28.228 where: short stacking energy: -17.285 Base-Backbone interact. energy: -0.275 local terms energy: -53.680826 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -257.027894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.027894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.027894 (E_RNA) where: Base-Base interactions energy: -172.243 where: short stacking energy: -72.668 Base-Backbone interact. energy: -0.401 local terms energy: -84.384359 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -244.643476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.643476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.643476 (E_RNA) where: Base-Base interactions energy: -147.439 where: short stacking energy: -74.368 Base-Backbone interact. energy: -0.008 local terms energy: -97.196683 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -212.085301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.085301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.085301 (E_RNA) where: Base-Base interactions energy: -122.586 where: short stacking energy: -57.869 Base-Backbone interact. energy: -0.333 local terms energy: -89.166324 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -22.794 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: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -220.126137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.126137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.126137 (E_RNA) where: Base-Base interactions energy: -147.052 where: short stacking energy: -65.100 Base-Backbone interact. energy: 1.089 local terms energy: -74.162685 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -101.190407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.190407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.190407 (E_RNA) where: Base-Base interactions energy: -37.658 where: short stacking energy: -36.994 Base-Backbone interact. energy: -0.317 local terms energy: -63.215252 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -121.293055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.293055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.293055 (E_RNA) where: Base-Base interactions energy: -49.995 where: short stacking energy: -39.142 Base-Backbone interact. energy: -0.112 local terms energy: -71.186643 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -103.464204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.464204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.464204 (E_RNA) where: Base-Base interactions energy: -46.389 where: short stacking energy: -35.582 Base-Backbone interact. energy: -0.302 local terms energy: -56.773336 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -8.660 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: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -97.705009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.705009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.705009 (E_RNA) where: Base-Base interactions energy: -39.471 where: short stacking energy: -39.471 Base-Backbone interact. energy: -0.012 local terms energy: -58.222217 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -8.215 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -11.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -106.013517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.013517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.013517 (E_RNA) where: Base-Base interactions energy: -48.209 where: short stacking energy: -24.012 Base-Backbone interact. energy: -0.163 local terms energy: -57.641142 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -1.411 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: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -86.119933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.119933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.119933 (E_RNA) where: Base-Base interactions energy: -34.367 where: short stacking energy: -27.863 Base-Backbone interact. energy: -0.303 local terms energy: -51.449681 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -267.154197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.154197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.154197 (E_RNA) where: Base-Base interactions energy: -173.849 where: short stacking energy: -75.977 Base-Backbone interact. energy: 1.237 local terms energy: -94.542069 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -244.221771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.221771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.221771 (E_RNA) where: Base-Base interactions energy: -153.770 where: short stacking energy: -67.983 Base-Backbone interact. energy: -0.006 local terms energy: -90.445843 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -222.224060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.224060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.224060 (E_RNA) where: Base-Base interactions energy: -142.319 where: short stacking energy: -71.551 Base-Backbone interact. energy: 0.917 local terms energy: -80.822482 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -199.046300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.046300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.046300 (E_RNA) where: Base-Base interactions energy: -128.540 where: short stacking energy: -60.173 Base-Backbone interact. energy: 2.992 local terms energy: -73.498760 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -13.831 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -120.011131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.011131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.011131 (E_RNA) where: Base-Base interactions energy: -58.210 where: short stacking energy: -39.851 Base-Backbone interact. energy: -0.028 local terms energy: -61.772680 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -11.754 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -99.433320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.433320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.433320 (E_RNA) where: Base-Base interactions energy: -41.795 where: short stacking energy: -28.255 Base-Backbone interact. energy: -0.132 local terms energy: -57.506077 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -111.623578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.623578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.623578 (E_RNA) where: Base-Base interactions energy: -52.648 where: short stacking energy: -35.401 Base-Backbone interact. energy: -0.151 local terms energy: -58.825017 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -10.726 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -99.731840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.731840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.731840 (E_RNA) where: Base-Base interactions energy: -44.319 where: short stacking energy: -36.323 Base-Backbone interact. energy: -0.095 local terms energy: -55.317646 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -107.160827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.160827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.160827 (E_RNA) where: Base-Base interactions energy: -51.541 where: short stacking energy: -30.018 Base-Backbone interact. energy: -0.448 local terms energy: -55.172267 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -4.404 tors. eta vs tors. theta energy: -5.883 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: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -82.736855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.736855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.736855 (E_RNA) where: Base-Base interactions energy: -26.614 where: short stacking energy: -20.288 Base-Backbone interact. energy: 2.261 local terms energy: -58.384160 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: 3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -271.066498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.066498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.066498 (E_RNA) where: Base-Base interactions energy: -179.605 where: short stacking energy: -76.142 Base-Backbone interact. energy: -0.506 local terms energy: -90.955118 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -22.118 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: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -236.476121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.476121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.476121 (E_RNA) where: Base-Base interactions energy: -152.593 where: short stacking energy: -76.045 Base-Backbone interact. energy: -0.109 local terms energy: -83.773417 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -232.907170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.907170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.907170 (E_RNA) where: Base-Base interactions energy: -151.039 where: short stacking energy: -70.883 Base-Backbone interact. energy: -0.042 local terms energy: -81.826466 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -197.135312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.135312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.135312 (E_RNA) where: Base-Base interactions energy: -127.056 where: short stacking energy: -52.468 Base-Backbone interact. energy: 0.126 local terms energy: -70.205283 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -12.261 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -110.083731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.083731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.083731 (E_RNA) where: Base-Base interactions energy: -40.528 where: short stacking energy: -26.958 Base-Backbone interact. energy: -0.569 local terms energy: -68.986202 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -1.459 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: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -117.233901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.233901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.233901 (E_RNA) where: Base-Base interactions energy: -53.993 where: short stacking energy: -25.181 Base-Backbone interact. energy: -0.329 local terms energy: -62.911876 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -95.795210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.795210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.795210 (E_RNA) where: Base-Base interactions energy: -47.936 where: short stacking energy: -31.055 Base-Backbone interact. energy: -1.249 local terms energy: -46.609972 where: bonds (distance) C4'-P energy: -9.482 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -93.685893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.685893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.685893 (E_RNA) where: Base-Base interactions energy: -33.772 where: short stacking energy: -28.323 Base-Backbone interact. energy: -0.568 local terms energy: -59.346173 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -95.697821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.697821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.697821 (E_RNA) where: Base-Base interactions energy: -36.181 where: short stacking energy: -11.107 Base-Backbone interact. energy: -0.357 local terms energy: -59.160693 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -3.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -80.852699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.852699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.852699 (E_RNA) where: Base-Base interactions energy: -21.972 where: short stacking energy: -21.972 Base-Backbone interact. energy: -0.087 local terms energy: -58.794414 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -1.270 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: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -268.416438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.416438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.416438 (E_RNA) where: Base-Base interactions energy: -181.987 where: short stacking energy: -76.613 Base-Backbone interact. energy: -0.363 local terms energy: -86.065755 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -23.374 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: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -230.710412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.710412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.710412 (E_RNA) where: Base-Base interactions energy: -149.614 where: short stacking energy: -71.189 Base-Backbone interact. energy: -0.004 local terms energy: -81.092574 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -20.761 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: 314 Temperature: 1.000000 Total energy: -234.714906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.714906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.714906 (E_RNA) where: Base-Base interactions energy: -147.031 where: short stacking energy: -72.748 Base-Backbone interact. energy: -0.073 local terms energy: -87.610601 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -202.362610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.362610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.362610 (E_RNA) where: Base-Base interactions energy: -129.489 where: short stacking energy: -57.225 Base-Backbone interact. energy: -0.089 local terms energy: -72.784666 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -9.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -108.467846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.467846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.467846 (E_RNA) where: Base-Base interactions energy: -48.040 where: short stacking energy: -48.040 Base-Backbone interact. energy: -0.089 local terms energy: -60.338744 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -146.029605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.029605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.029605 (E_RNA) where: Base-Base interactions energy: -87.303 where: short stacking energy: -54.000 Base-Backbone interact. energy: -0.269 local terms energy: -58.457821 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -106.396461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.396461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.396461 (E_RNA) where: Base-Base interactions energy: -51.566 where: short stacking energy: -21.904 Base-Backbone interact. energy: -0.672 local terms energy: -54.157907 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: 2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -93.813634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.813634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.813634 (E_RNA) where: Base-Base interactions energy: -38.468 where: short stacking energy: -35.391 Base-Backbone interact. energy: 0.709 local terms energy: -56.054255 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -98.636026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.636026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.636026 (E_RNA) where: Base-Base interactions energy: -39.738 where: short stacking energy: -27.294 Base-Backbone interact. energy: -1.029 local terms energy: -57.869544 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -3.657 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: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -80.677595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.677595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.677595 (E_RNA) where: Base-Base interactions energy: -26.987 where: short stacking energy: -18.521 Base-Backbone interact. energy: -0.113 local terms energy: -53.577030 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -9.890 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -272.515214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.515214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.515214 (E_RNA) where: Base-Base interactions energy: -183.579 where: short stacking energy: -82.750 Base-Backbone interact. energy: -0.341 local terms energy: -88.594847 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -228.825859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.825859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.825859 (E_RNA) where: Base-Base interactions energy: -138.340 where: short stacking energy: -60.602 Base-Backbone interact. energy: -0.002 local terms energy: -90.483566 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -231.569920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.569920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.569920 (E_RNA) where: Base-Base interactions energy: -141.973 where: short stacking energy: -64.182 Base-Backbone interact. energy: -0.046 local terms energy: -89.551263 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -15.363 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: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -194.204868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.204868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.204868 (E_RNA) where: Base-Base interactions energy: -122.760 where: short stacking energy: -58.093 Base-Backbone interact. energy: 3.552 local terms energy: -74.996586 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -14.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -117.861151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.861151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.861151 (E_RNA) where: Base-Base interactions energy: -41.058 where: short stacking energy: -41.058 Base-Backbone interact. energy: 0.426 local terms energy: -77.228917 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -148.371225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.371225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.371225 (E_RNA) where: Base-Base interactions energy: -88.835 where: short stacking energy: -44.449 Base-Backbone interact. energy: 0.617 local terms energy: -60.152550 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -11.431 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -7.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -95.624558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.624558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.624558 (E_RNA) where: Base-Base interactions energy: -25.747 where: short stacking energy: -25.747 Base-Backbone interact. energy: -0.169 local terms energy: -69.708440 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -90.331656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.331656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.331656 (E_RNA) where: Base-Base interactions energy: -33.207 where: short stacking energy: -19.812 Base-Backbone interact. energy: -0.774 local terms energy: -56.351066 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -81.911474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.911474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.911474 (E_RNA) where: Base-Base interactions energy: -27.385 where: short stacking energy: -16.241 Base-Backbone interact. energy: -0.322 local terms energy: -54.204662 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: 2.825 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: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -92.129555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.129555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.129555 (E_RNA) where: Base-Base interactions energy: -25.966 where: short stacking energy: -24.256 Base-Backbone interact. energy: -1.675 local terms energy: -64.487739 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -232.843859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.843859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.843859 (E_RNA) where: Base-Base interactions energy: -150.473 where: short stacking energy: -69.663 Base-Backbone interact. energy: -0.092 local terms energy: -82.278932 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -16.054 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: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -261.081530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.081530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.081530 (E_RNA) where: Base-Base interactions energy: -175.773 where: short stacking energy: -73.589 Base-Backbone interact. energy: 0.073 local terms energy: -85.380771 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -232.283462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.283462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.283462 (E_RNA) where: Base-Base interactions energy: -153.552 where: short stacking energy: -73.284 Base-Backbone interact. energy: -0.045 local terms energy: -78.686972 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -17.232 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: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -241.060940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.060940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.060940 (E_RNA) where: Base-Base interactions energy: -159.139 where: short stacking energy: -73.691 Base-Backbone interact. energy: -0.053 local terms energy: -81.868407 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -21.647 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: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -151.321108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.321108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.321108 (E_RNA) where: Base-Base interactions energy: -92.591 where: short stacking energy: -50.856 Base-Backbone interact. energy: 0.645 local terms energy: -59.374973 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -113.242433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.242433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.242433 (E_RNA) where: Base-Base interactions energy: -47.396 where: short stacking energy: -47.001 Base-Backbone interact. energy: 1.700 local terms energy: -67.546528 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -9.689 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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -99.875918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.875918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.875918 (E_RNA) where: Base-Base interactions energy: -38.806 where: short stacking energy: -38.806 Base-Backbone interact. energy: -0.686 local terms energy: -60.383309 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -95.687439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.687439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.687439 (E_RNA) where: Base-Base interactions energy: -37.317 where: short stacking energy: -2.189 Base-Backbone interact. energy: 0.460 local terms energy: -58.829756 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: 5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -97.508758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.508758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.508758 (E_RNA) where: Base-Base interactions energy: -31.861 where: short stacking energy: -25.038 Base-Backbone interact. energy: 2.223 local terms energy: -67.870610 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -78.141017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.141017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.141017 (E_RNA) where: Base-Base interactions energy: -27.486 where: short stacking energy: -24.483 Base-Backbone interact. energy: -0.336 local terms energy: -50.318508 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: 2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -227.404861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.404861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.404861 (E_RNA) where: Base-Base interactions energy: -137.926 where: short stacking energy: -66.348 Base-Backbone interact. energy: -0.052 local terms energy: -89.427682 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -17.967 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: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -258.114216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.114216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.114216 (E_RNA) where: Base-Base interactions energy: -169.134 where: short stacking energy: -66.496 Base-Backbone interact. energy: -0.164 local terms energy: -88.815965 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -213.001906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.001906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.001906 (E_RNA) where: Base-Base interactions energy: -126.691 where: short stacking energy: -69.250 Base-Backbone interact. energy: -0.290 local terms energy: -86.020996 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -18.301 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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -244.796033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.796033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.796033 (E_RNA) where: Base-Base interactions energy: -157.097 where: short stacking energy: -66.882 Base-Backbone interact. energy: -0.136 local terms energy: -87.562728 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -22.786 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: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -177.601882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.601882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.601882 (E_RNA) where: Base-Base interactions energy: -101.884 where: short stacking energy: -50.283 Base-Backbone interact. energy: -0.637 local terms energy: -75.081109 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -14.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -103.994032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.994032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.994032 (E_RNA) where: Base-Base interactions energy: -35.474 where: short stacking energy: -34.218 Base-Backbone interact. energy: -0.404 local terms energy: -68.116863 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -10.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -99.916984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.916984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.916984 (E_RNA) where: Base-Base interactions energy: -36.335 where: short stacking energy: -34.155 Base-Backbone interact. energy: 0.026 local terms energy: -63.608013 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -86.904094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.904094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.904094 (E_RNA) where: Base-Base interactions energy: -37.029 where: short stacking energy: -24.710 Base-Backbone interact. energy: -0.105 local terms energy: -49.770208 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -0.255 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: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -81.729164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.729164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.729164 (E_RNA) where: Base-Base interactions energy: -18.407 where: short stacking energy: -18.407 Base-Backbone interact. energy: -0.068 local terms energy: -63.254411 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: 0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -77.260846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.260846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.260846 (E_RNA) where: Base-Base interactions energy: -26.497 where: short stacking energy: -19.967 Base-Backbone interact. energy: -0.190 local terms energy: -50.573858 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -14.080 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: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -269.945594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.945594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.945594 (E_RNA) where: Base-Base interactions energy: -189.545 where: short stacking energy: -61.789 Base-Backbone interact. energy: 0.046 local terms energy: -80.446507 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -220.100055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.100055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.100055 (E_RNA) where: Base-Base interactions energy: -131.939 where: short stacking energy: -70.231 Base-Backbone interact. energy: -0.088 local terms energy: -88.073036 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -235.845353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.845353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.845353 (E_RNA) where: Base-Base interactions energy: -150.054 where: short stacking energy: -70.688 Base-Backbone interact. energy: -0.014 local terms energy: -85.777921 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -230.867120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.867120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.867120 (E_RNA) where: Base-Base interactions energy: -145.548 where: short stacking energy: -67.099 Base-Backbone interact. energy: 0.321 local terms energy: -85.639987 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -24.488 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -157.932354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.932354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.932354 (E_RNA) where: Base-Base interactions energy: -92.685 where: short stacking energy: -34.464 Base-Backbone interact. energy: -0.906 local terms energy: -64.341408 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -108.855463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.855463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.855463 (E_RNA) where: Base-Base interactions energy: -40.220 where: short stacking energy: -40.220 Base-Backbone interact. energy: -0.118 local terms energy: -68.517777 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -8.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -99.170615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.170615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.170615 (E_RNA) where: Base-Base interactions energy: -40.192 where: short stacking energy: -27.071 Base-Backbone interact. energy: -0.138 local terms energy: -58.841529 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -88.143813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.143813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.143813 (E_RNA) where: Base-Base interactions energy: -33.654 where: short stacking energy: -31.742 Base-Backbone interact. energy: -0.103 local terms energy: -54.386816 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -9.634 flat angles P-C4'-P energy: -8.629 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: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -104.196441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.196441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.196441 (E_RNA) where: Base-Base interactions energy: -42.449 where: short stacking energy: -32.380 Base-Backbone interact. energy: -0.205 local terms energy: -61.542693 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -7.678 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: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -89.478460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.478460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.478460 (E_RNA) where: Base-Base interactions energy: -26.893 where: short stacking energy: -23.592 Base-Backbone interact. energy: -0.547 local terms energy: -62.038847 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -4.221 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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -264.055003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.055003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.055003 (E_RNA) where: Base-Base interactions energy: -185.920 where: short stacking energy: -63.480 Base-Backbone interact. energy: -0.241 local terms energy: -77.893655 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -18.796 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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -235.037611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.037611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.037611 (E_RNA) where: Base-Base interactions energy: -143.960 where: short stacking energy: -84.623 Base-Backbone interact. energy: -0.068 local terms energy: -91.010005 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -208.762820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.762820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.762820 (E_RNA) where: Base-Base interactions energy: -130.366 where: short stacking energy: -56.267 Base-Backbone interact. energy: 1.538 local terms energy: -79.935020 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -17.029 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: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -215.751894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.751894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.751894 (E_RNA) where: Base-Base interactions energy: -130.858 where: short stacking energy: -57.593 Base-Backbone interact. energy: -0.060 local terms energy: -84.834280 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -17.722 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: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -158.557285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.557285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.557285 (E_RNA) where: Base-Base interactions energy: -77.656 where: short stacking energy: -45.614 Base-Backbone interact. energy: -1.016 local terms energy: -79.884794 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -11.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -104.059932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.059932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.059932 (E_RNA) where: Base-Base interactions energy: -39.204 where: short stacking energy: -38.156 Base-Backbone interact. energy: -0.109 local terms energy: -64.746943 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -103.996630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.996630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.996630 (E_RNA) where: Base-Base interactions energy: -34.414 where: short stacking energy: -12.712 Base-Backbone interact. energy: -0.205 local terms energy: -69.378237 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -1.863 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: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -104.474648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.474648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.474648 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -20.669 Base-Backbone interact. energy: 0.464 local terms energy: -65.513567 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -10.235 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -2.684 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: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -82.867699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.867699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.867699 (E_RNA) where: Base-Base interactions energy: -25.571 where: short stacking energy: -25.048 Base-Backbone interact. energy: -0.212 local terms energy: -57.084242 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -3.488 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: 319 Temperature: 1.350000 Total energy: -91.882448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.882448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.882448 (E_RNA) where: Base-Base interactions energy: -32.978 where: short stacking energy: -31.633 Base-Backbone interact. energy: -0.027 local terms energy: -58.876631 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -9.131 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: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -253.351241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.351241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.351241 (E_RNA) where: Base-Base interactions energy: -157.730 where: short stacking energy: -79.413 Base-Backbone interact. energy: -0.120 local terms energy: -95.501477 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -25.891 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: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -259.016654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.016654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.016654 (E_RNA) where: Base-Base interactions energy: -181.391 where: short stacking energy: -66.303 Base-Backbone interact. energy: 0.274 local terms energy: -77.899418 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -241.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.675695 (E_RNA) where: Base-Base interactions energy: -148.995 where: short stacking energy: -72.027 Base-Backbone interact. energy: -0.003 local terms energy: -92.677727 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -213.508187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.508187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.508187 (E_RNA) where: Base-Base interactions energy: -131.148 where: short stacking energy: -65.064 Base-Backbone interact. energy: -0.013 local terms energy: -82.346328 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -19.136 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: 320 Temperature: 1.100000 Total energy: -148.771940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.771940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.771940 (E_RNA) where: Base-Base interactions energy: -85.581 where: short stacking energy: -50.127 Base-Backbone interact. energy: -0.333 local terms energy: -62.858564 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -6.889 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: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -109.649231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.649231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.649231 (E_RNA) where: Base-Base interactions energy: -42.065 where: short stacking energy: -37.938 Base-Backbone interact. energy: -0.026 local terms energy: -67.557832 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -115.443530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.443530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.443530 (E_RNA) where: Base-Base interactions energy: -64.673 where: short stacking energy: -28.654 Base-Backbone interact. energy: -1.518 local terms energy: -49.252673 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: 0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -91.988543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.988543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.988543 (E_RNA) where: Base-Base interactions energy: -30.582 where: short stacking energy: -27.242 Base-Backbone interact. energy: -0.515 local terms energy: -60.891497 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -9.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -83.480303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.480303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.480303 (E_RNA) where: Base-Base interactions energy: -25.315 where: short stacking energy: -23.415 Base-Backbone interact. energy: -0.124 local terms energy: -58.041738 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -83.628986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.628986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.628986 (E_RNA) where: Base-Base interactions energy: -26.982 where: short stacking energy: -21.005 Base-Backbone interact. energy: -0.254 local terms energy: -56.392489 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -5.765 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: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -237.666569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.666569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.666569 (E_RNA) where: Base-Base interactions energy: -147.059 where: short stacking energy: -76.719 Base-Backbone interact. energy: -0.381 local terms energy: -90.227369 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -13.943 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: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -260.084711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.084711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.084711 (E_RNA) where: Base-Base interactions energy: -180.704 where: short stacking energy: -57.330 Base-Backbone interact. energy: -1.119 local terms energy: -78.261955 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -237.076402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.076402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.076402 (E_RNA) where: Base-Base interactions energy: -147.315 where: short stacking energy: -78.108 Base-Backbone interact. energy: -0.027 local terms energy: -89.734659 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -211.613541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.613541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.613541 (E_RNA) where: Base-Base interactions energy: -135.845 where: short stacking energy: -69.077 Base-Backbone interact. energy: -0.374 local terms energy: -75.395268 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -18.243 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: 321 Temperature: 1.100000 Total energy: -154.661085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.661085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.661085 (E_RNA) where: Base-Base interactions energy: -81.078 where: short stacking energy: -48.290 Base-Backbone interact. energy: -0.077 local terms energy: -73.506446 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -11.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -101.590303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.590303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.590303 (E_RNA) where: Base-Base interactions energy: -40.417 where: short stacking energy: -31.437 Base-Backbone interact. energy: -0.033 local terms energy: -61.140357 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -4.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -107.412756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.412756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.412756 (E_RNA) where: Base-Base interactions energy: -43.381 where: short stacking energy: -37.991 Base-Backbone interact. energy: -0.361 local terms energy: -63.669866 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -11.190 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -10.656 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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -112.338770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.338770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.338770 (E_RNA) where: Base-Base interactions energy: -45.833 where: short stacking energy: -41.850 Base-Backbone interact. energy: -0.820 local terms energy: -65.686223 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -5.041 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: 321 Temperature: 1.300000 Total energy: -88.351090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.351090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.351090 (E_RNA) where: Base-Base interactions energy: -38.103 where: short stacking energy: -28.039 Base-Backbone interact. energy: -0.214 local terms energy: -50.033934 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -3.992 tors. eta vs tors. theta energy: -0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -76.815289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.815289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.815289 (E_RNA) where: Base-Base interactions energy: -26.450 where: short stacking energy: -20.696 Base-Backbone interact. energy: 0.649 local terms energy: -51.013537 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: 1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -267.852958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.852958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.852958 (E_RNA) where: Base-Base interactions energy: -188.224 where: short stacking energy: -59.460 Base-Backbone interact. energy: -0.805 local terms energy: -78.823149 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -18.368 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -225.747597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.747597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.747597 (E_RNA) where: Base-Base interactions energy: -144.312 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.011 local terms energy: -81.425459 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -226.807658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.807658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.807658 (E_RNA) where: Base-Base interactions energy: -144.082 where: short stacking energy: -70.461 Base-Backbone interact. energy: -0.023 local terms energy: -82.701858 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -19.144 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: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -234.759797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.759797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.759797 (E_RNA) where: Base-Base interactions energy: -145.881 where: short stacking energy: -69.755 Base-Backbone interact. energy: -0.169 local terms energy: -88.709925 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -159.223148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.223148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.223148 (E_RNA) where: Base-Base interactions energy: -84.740 where: short stacking energy: -55.189 Base-Backbone interact. energy: -0.054 local terms energy: -74.428617 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -109.876360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.876360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.876360 (E_RNA) where: Base-Base interactions energy: -53.890 where: short stacking energy: -34.572 Base-Backbone interact. energy: -0.171 local terms energy: -55.815451 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -6.399 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -104.906133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.906133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.906133 (E_RNA) where: Base-Base interactions energy: -44.667 where: short stacking energy: -36.511 Base-Backbone interact. energy: -0.185 local terms energy: -60.054208 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -5.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -91.676284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.676284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.676284 (E_RNA) where: Base-Base interactions energy: -30.993 where: short stacking energy: -27.941 Base-Backbone interact. energy: -0.076 local terms energy: -60.607544 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -10.926 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -87.386671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.386671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.386671 (E_RNA) where: Base-Base interactions energy: -34.454 where: short stacking energy: -34.854 Base-Backbone interact. energy: 0.013 local terms energy: -52.945285 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -2.607 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -84.032872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.032872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.032872 (E_RNA) where: Base-Base interactions energy: -25.215 where: short stacking energy: -25.215 Base-Backbone interact. energy: -0.071 local terms energy: -58.747512 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -10.941 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -269.158005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.158005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.158005 (E_RNA) where: Base-Base interactions energy: -187.999 where: short stacking energy: -67.427 Base-Backbone interact. energy: -0.216 local terms energy: -80.942876 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -228.981474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.981474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.981474 (E_RNA) where: Base-Base interactions energy: -151.976 where: short stacking energy: -72.668 Base-Backbone interact. energy: -0.010 local terms energy: -76.995503 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -225.264499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.264499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.264499 (E_RNA) where: Base-Base interactions energy: -136.183 where: short stacking energy: -62.858 Base-Backbone interact. energy: -0.201 local terms energy: -88.880497 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -220.700929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.700929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.700929 (E_RNA) where: Base-Base interactions energy: -139.916 where: short stacking energy: -67.934 Base-Backbone interact. energy: -0.591 local terms energy: -80.194509 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -149.341372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.341372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.341372 (E_RNA) where: Base-Base interactions energy: -74.239 where: short stacking energy: -38.758 Base-Backbone interact. energy: -0.218 local terms energy: -74.884513 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -106.751447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.751447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.751447 (E_RNA) where: Base-Base interactions energy: -45.949 where: short stacking energy: -33.301 Base-Backbone interact. energy: 0.087 local terms energy: -60.889334 where: bonds (distance) C4'-P energy: -9.954 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -114.183212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.183212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.183212 (E_RNA) where: Base-Base interactions energy: -57.621 where: short stacking energy: -44.846 Base-Backbone interact. energy: -0.121 local terms energy: -56.441460 where: bonds (distance) C4'-P energy: -10.460 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -85.661293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.661293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.661293 (E_RNA) where: Base-Base interactions energy: -31.648 where: short stacking energy: -30.567 Base-Backbone interact. energy: 0.855 local terms energy: -54.869004 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: 6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -89.311501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.311501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.311501 (E_RNA) where: Base-Base interactions energy: -36.881 where: short stacking energy: -30.262 Base-Backbone interact. energy: -0.288 local terms energy: -52.142377 where: bonds (distance) C4'-P energy: -9.159 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -5.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -82.020568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.020568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.020568 (E_RNA) where: Base-Base interactions energy: -32.159 where: short stacking energy: -26.479 Base-Backbone interact. energy: -0.262 local terms energy: -49.599645 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: 1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -272.270353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.270353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.270353 (E_RNA) where: Base-Base interactions energy: -188.621 where: short stacking energy: -60.671 Base-Backbone interact. energy: -2.342 local terms energy: -81.307981 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -231.645171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.645171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.645171 (E_RNA) where: Base-Base interactions energy: -146.158 where: short stacking energy: -61.101 Base-Backbone interact. energy: -0.010 local terms energy: -85.477308 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -237.952572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.952572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.952572 (E_RNA) where: Base-Base interactions energy: -149.894 where: short stacking energy: -77.248 Base-Backbone interact. energy: -0.073 local terms energy: -87.985489 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -225.607281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.607281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.607281 (E_RNA) where: Base-Base interactions energy: -134.060 where: short stacking energy: -75.356 Base-Backbone interact. energy: -0.807 local terms energy: -90.739829 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -160.925902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.925902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.925902 (E_RNA) where: Base-Base interactions energy: -79.314 where: short stacking energy: -50.553 Base-Backbone interact. energy: -0.014 local terms energy: -81.597977 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -7.959 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: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -116.634037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.634037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.634037 (E_RNA) where: Base-Base interactions energy: -52.830 where: short stacking energy: -51.153 Base-Backbone interact. energy: -0.175 local terms energy: -63.629657 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -112.518830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.518830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.518830 (E_RNA) where: Base-Base interactions energy: -37.832 where: short stacking energy: -37.832 Base-Backbone interact. energy: -0.627 local terms energy: -74.059053 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -95.606990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.606990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.606990 (E_RNA) where: Base-Base interactions energy: -36.021 where: short stacking energy: -30.307 Base-Backbone interact. energy: -0.692 local terms energy: -58.894238 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -93.487968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.487968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.487968 (E_RNA) where: Base-Base interactions energy: -31.397 where: short stacking energy: -24.584 Base-Backbone interact. energy: 1.015 local terms energy: -63.105857 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -82.619171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.619171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.619171 (E_RNA) where: Base-Base interactions energy: -36.218 where: short stacking energy: -26.180 Base-Backbone interact. energy: -1.111 local terms energy: -45.289695 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: 3.517 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: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -265.555080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.555080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.555080 (E_RNA) where: Base-Base interactions energy: -184.515 where: short stacking energy: -60.688 Base-Backbone interact. energy: -0.546 local terms energy: -80.493848 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -16.284 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: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -238.390167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.390167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.390167 (E_RNA) where: Base-Base interactions energy: -149.515 where: short stacking energy: -69.473 Base-Backbone interact. energy: -0.240 local terms energy: -88.635175 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -14.194 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: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -227.046275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.046275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.046275 (E_RNA) where: Base-Base interactions energy: -155.046 where: short stacking energy: -58.673 Base-Backbone interact. energy: -0.533 local terms energy: -71.467001 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -221.142036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.142036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.142036 (E_RNA) where: Base-Base interactions energy: -142.613 where: short stacking energy: -64.931 Base-Backbone interact. energy: -0.316 local terms energy: -78.213748 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -149.329203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.329203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.329203 (E_RNA) where: Base-Base interactions energy: -82.418 where: short stacking energy: -54.448 Base-Backbone interact. energy: -0.135 local terms energy: -66.776320 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -113.615890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.615890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.615890 (E_RNA) where: Base-Base interactions energy: -53.490 where: short stacking energy: -35.483 Base-Backbone interact. energy: 0.539 local terms energy: -60.665252 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -100.002670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.002670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.002670 (E_RNA) where: Base-Base interactions energy: -30.202 where: short stacking energy: -29.946 Base-Backbone interact. energy: -0.050 local terms energy: -69.750341 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -4.861 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: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -96.169365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.169365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.169365 (E_RNA) where: Base-Base interactions energy: -39.398 where: short stacking energy: -22.058 Base-Backbone interact. energy: -1.080 local terms energy: -55.691536 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: 4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -99.250417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.250417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.250417 (E_RNA) where: Base-Base interactions energy: -51.995 where: short stacking energy: -13.423 Base-Backbone interact. energy: -0.463 local terms energy: -46.793014 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: 3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -84.095464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.095464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.095464 (E_RNA) where: Base-Base interactions energy: -31.959 where: short stacking energy: -23.387 Base-Backbone interact. energy: -0.202 local terms energy: -51.934337 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: 2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -240.944780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.944780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.944780 (E_RNA) where: Base-Base interactions energy: -150.517 where: short stacking energy: -78.419 Base-Backbone interact. energy: -0.225 local terms energy: -90.202672 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -262.215302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.215302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.215302 (E_RNA) where: Base-Base interactions energy: -188.516 where: short stacking energy: -63.310 Base-Backbone interact. energy: 1.183 local terms energy: -74.882301 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -220.667353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.667353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.667353 (E_RNA) where: Base-Base interactions energy: -132.962 where: short stacking energy: -63.432 Base-Backbone interact. energy: -0.779 local terms energy: -86.926150 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -209.362986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.362986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.362986 (E_RNA) where: Base-Base interactions energy: -139.458 where: short stacking energy: -62.996 Base-Backbone interact. energy: 0.200 local terms energy: -70.104624 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -121.318499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.318499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.318499 (E_RNA) where: Base-Base interactions energy: -58.665 where: short stacking energy: -39.043 Base-Backbone interact. energy: -0.195 local terms energy: -62.459184 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -161.219797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.219797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.219797 (E_RNA) where: Base-Base interactions energy: -85.598 where: short stacking energy: -46.258 Base-Backbone interact. energy: -0.062 local terms energy: -75.558991 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -12.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -105.251473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.251473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.251473 (E_RNA) where: Base-Base interactions energy: -49.061 where: short stacking energy: -31.158 Base-Backbone interact. energy: -0.389 local terms energy: -55.801330 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -90.179117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.179117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.179117 (E_RNA) where: Base-Base interactions energy: -38.555 where: short stacking energy: -29.030 Base-Backbone interact. energy: 0.385 local terms energy: -52.008997 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -6.339 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: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -85.942448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.942448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.942448 (E_RNA) where: Base-Base interactions energy: -29.176 where: short stacking energy: -15.618 Base-Backbone interact. energy: -0.450 local terms energy: -56.316083 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -3.650 tors. eta vs tors. theta energy: 3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -92.734340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.734340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.734340 (E_RNA) where: Base-Base interactions energy: -41.981 where: short stacking energy: -31.523 Base-Backbone interact. energy: -0.535 local terms energy: -50.218726 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -247.567616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.567616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.567616 (E_RNA) where: Base-Base interactions energy: -157.432 where: short stacking energy: -80.852 Base-Backbone interact. energy: -0.005 local terms energy: -90.130622 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -277.156996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.156996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.156996 (E_RNA) where: Base-Base interactions energy: -201.637 where: short stacking energy: -65.399 Base-Backbone interact. energy: -0.907 local terms energy: -74.613330 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -223.638401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.638401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.638401 (E_RNA) where: Base-Base interactions energy: -142.901 where: short stacking energy: -64.884 Base-Backbone interact. energy: -0.275 local terms energy: -80.462671 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -208.922110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.922110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.922110 (E_RNA) where: Base-Base interactions energy: -122.048 where: short stacking energy: -54.319 Base-Backbone interact. energy: -0.223 local terms energy: -86.651430 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -17.280 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: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -114.489336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.489336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.489336 (E_RNA) where: Base-Base interactions energy: -48.553 where: short stacking energy: -40.931 Base-Backbone interact. energy: -0.145 local terms energy: -65.791328 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -161.622121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.622121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.622121 (E_RNA) where: Base-Base interactions energy: -91.900 where: short stacking energy: -39.859 Base-Backbone interact. energy: -0.041 local terms energy: -69.680786 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -11.731 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: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -117.800034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.800034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.800034 (E_RNA) where: Base-Base interactions energy: -57.300 where: short stacking energy: -33.002 Base-Backbone interact. energy: -0.297 local terms energy: -60.202726 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -5.183 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: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -93.567147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.567147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.567147 (E_RNA) where: Base-Base interactions energy: -43.974 where: short stacking energy: -30.362 Base-Backbone interact. energy: -0.187 local terms energy: -49.406162 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -9.835 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -2.700 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -87.534769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.534769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.534769 (E_RNA) where: Base-Base interactions energy: -28.969 where: short stacking energy: -28.969 Base-Backbone interact. energy: -0.206 local terms energy: -58.359814 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -2.854 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: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -87.882346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.882346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.882346 (E_RNA) where: Base-Base interactions energy: -35.756 where: short stacking energy: -23.009 Base-Backbone interact. energy: -0.216 local terms energy: -51.910984 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: 1.629 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -239.112416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.112416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.112416 (E_RNA) where: Base-Base interactions energy: -155.018 where: short stacking energy: -67.483 Base-Backbone interact. energy: 0.145 local terms energy: -84.238929 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -21.905 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: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -268.437128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.437128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.437128 (E_RNA) where: Base-Base interactions energy: -187.442 where: short stacking energy: -66.713 Base-Backbone interact. energy: -1.590 local terms energy: -79.404925 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -206.213840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.213840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.213840 (E_RNA) where: Base-Base interactions energy: -129.076 where: short stacking energy: -59.634 Base-Backbone interact. energy: -0.352 local terms energy: -76.785302 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -19.315 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -209.469539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.469539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.469539 (E_RNA) where: Base-Base interactions energy: -123.295 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.123 local terms energy: -86.050921 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -18.323 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -179.606066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.606066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.606066 (E_RNA) where: Base-Base interactions energy: -98.730 where: short stacking energy: -57.889 Base-Backbone interact. energy: -0.124 local terms energy: -80.752483 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -108.140129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.140129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.140129 (E_RNA) where: Base-Base interactions energy: -40.705 where: short stacking energy: -40.705 Base-Backbone interact. energy: 0.561 local terms energy: -67.995846 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -94.197174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.197174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.197174 (E_RNA) where: Base-Base interactions energy: -45.058 where: short stacking energy: -30.872 Base-Backbone interact. energy: 2.782 local terms energy: -51.920865 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: 1.143 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: 328 Temperature: 1.250000 Total energy: -90.430538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.430538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.430538 (E_RNA) where: Base-Base interactions energy: -32.232 where: short stacking energy: -29.015 Base-Backbone interact. energy: -0.247 local terms energy: -57.952074 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: 0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -89.202835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.202835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.202835 (E_RNA) where: Base-Base interactions energy: -31.302 where: short stacking energy: -29.921 Base-Backbone interact. energy: -0.185 local terms energy: -57.715927 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: 1.232 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: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -82.484373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.484373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.484373 (E_RNA) where: Base-Base interactions energy: -32.211 where: short stacking energy: -21.902 Base-Backbone interact. energy: -1.091 local terms energy: -49.182826 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -250.069129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.069129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.069129 (E_RNA) where: Base-Base interactions energy: -161.494 where: short stacking energy: -81.062 Base-Backbone interact. energy: -0.062 local terms energy: -88.512910 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -258.232218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.232218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.232218 (E_RNA) where: Base-Base interactions energy: -182.701 where: short stacking energy: -64.306 Base-Backbone interact. energy: -0.657 local terms energy: -74.874141 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -222.748567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.748567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.748567 (E_RNA) where: Base-Base interactions energy: -134.949 where: short stacking energy: -68.673 Base-Backbone interact. energy: -0.093 local terms energy: -87.706273 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -211.063350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.063350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.063350 (E_RNA) where: Base-Base interactions energy: -127.930 where: short stacking energy: -65.654 Base-Backbone interact. energy: -0.079 local terms energy: -83.053897 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -166.948092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.948092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.948092 (E_RNA) where: Base-Base interactions energy: -103.164 where: short stacking energy: -57.173 Base-Backbone interact. energy: -0.023 local terms energy: -63.761848 where: bonds (distance) C4'-P energy: -4.512 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -13.726 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: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -118.206263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.206263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.206263 (E_RNA) where: Base-Base interactions energy: -55.516 where: short stacking energy: -44.853 Base-Backbone interact. energy: -0.106 local terms energy: -62.584299 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -98.534868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.534868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.534868 (E_RNA) where: Base-Base interactions energy: -40.551 where: short stacking energy: -18.171 Base-Backbone interact. energy: 0.018 local terms energy: -58.001436 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: 4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -101.345255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.345255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.345255 (E_RNA) where: Base-Base interactions energy: -44.419 where: short stacking energy: -33.293 Base-Backbone interact. energy: -0.084 local terms energy: -56.842061 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -100.211893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.211893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.211893 (E_RNA) where: Base-Base interactions energy: -35.017 where: short stacking energy: -27.428 Base-Backbone interact. energy: -0.204 local terms energy: -64.991344 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -85.342226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.342226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.342226 (E_RNA) where: Base-Base interactions energy: -26.640 where: short stacking energy: -24.807 Base-Backbone interact. energy: -0.227 local terms energy: -58.475702 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: 0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -265.694680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.694680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.694680 (E_RNA) where: Base-Base interactions energy: -177.613 where: short stacking energy: -77.213 Base-Backbone interact. energy: 0.317 local terms energy: -88.399060 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -251.361563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.361563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.361563 (E_RNA) where: Base-Base interactions energy: -160.049 where: short stacking energy: -76.591 Base-Backbone interact. energy: -0.049 local terms energy: -91.263261 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -216.389136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.389136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.389136 (E_RNA) where: Base-Base interactions energy: -133.197 where: short stacking energy: -76.072 Base-Backbone interact. energy: 1.514 local terms energy: -84.706182 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -205.329802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.329802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.329802 (E_RNA) where: Base-Base interactions energy: -129.495 where: short stacking energy: -56.106 Base-Backbone interact. energy: -0.336 local terms energy: -75.499564 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -139.408344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.408344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.408344 (E_RNA) where: Base-Base interactions energy: -74.063 where: short stacking energy: -48.087 Base-Backbone interact. energy: -0.128 local terms energy: -65.218188 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -160.473949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.473949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.473949 (E_RNA) where: Base-Base interactions energy: -91.268 where: short stacking energy: -53.389 Base-Backbone interact. energy: -0.193 local terms energy: -69.013029 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -13.977 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: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -102.445058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.445058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.445058 (E_RNA) where: Base-Base interactions energy: -44.443 where: short stacking energy: -35.473 Base-Backbone interact. energy: -0.169 local terms energy: -57.833549 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -88.894800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.894800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.894800 (E_RNA) where: Base-Base interactions energy: -30.688 where: short stacking energy: -27.968 Base-Backbone interact. energy: -0.371 local terms energy: -57.836302 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -10.185 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -9.665 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: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -91.244768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.244768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.244768 (E_RNA) where: Base-Base interactions energy: -33.945 where: short stacking energy: -29.229 Base-Backbone interact. energy: -1.320 local terms energy: -55.979931 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -10.586 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -74.725783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.725783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.725783 (E_RNA) where: Base-Base interactions energy: -23.992 where: short stacking energy: -23.992 Base-Backbone interact. energy: -0.501 local terms energy: -50.233194 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: 1.521 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: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -268.624278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.624278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.624278 (E_RNA) where: Base-Base interactions energy: -181.915 where: short stacking energy: -78.459 Base-Backbone interact. energy: 0.516 local terms energy: -87.225382 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -23.666 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: 331 Temperature: 0.950000 Total energy: -230.837958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.837958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.837958 (E_RNA) where: Base-Base interactions energy: -141.954 where: short stacking energy: -66.062 Base-Backbone interact. energy: 0.852 local terms energy: -89.736493 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -21.406 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: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -224.057902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.057902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.057902 (E_RNA) where: Base-Base interactions energy: -135.201 where: short stacking energy: -64.805 Base-Backbone interact. energy: 0.353 local terms energy: -89.209708 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -200.528762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.528762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.528762 (E_RNA) where: Base-Base interactions energy: -120.367 where: short stacking energy: -51.784 Base-Backbone interact. energy: -0.240 local terms energy: -79.921392 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -157.078241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.078241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.078241 (E_RNA) where: Base-Base interactions energy: -92.636 where: short stacking energy: -48.109 Base-Backbone interact. energy: 0.808 local terms energy: -65.250677 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -114.122129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.122129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.122129 (E_RNA) where: Base-Base interactions energy: -44.098 where: short stacking energy: -42.568 Base-Backbone interact. energy: 0.612 local terms energy: -70.636030 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -136.523247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.523247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.523247 (E_RNA) where: Base-Base interactions energy: -69.577 where: short stacking energy: -42.476 Base-Backbone interact. energy: -0.371 local terms energy: -66.575282 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -9.254 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: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -89.970008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.970008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.970008 (E_RNA) where: Base-Base interactions energy: -27.807 where: short stacking energy: -25.845 Base-Backbone interact. energy: -0.009 local terms energy: -62.153935 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: 0.209 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: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -90.257755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.257755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.257755 (E_RNA) where: Base-Base interactions energy: -38.043 where: short stacking energy: -29.918 Base-Backbone interact. energy: -0.118 local terms energy: -52.096654 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -82.387968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.387968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.387968 (E_RNA) where: Base-Base interactions energy: -21.423 where: short stacking energy: -21.423 Base-Backbone interact. energy: 0.547 local terms energy: -61.511309 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -14.342 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: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -265.975091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.975091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.975091 (E_RNA) where: Base-Base interactions energy: -178.027 where: short stacking energy: -71.670 Base-Backbone interact. energy: -1.514 local terms energy: -86.433566 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -239.536306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.536306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.536306 (E_RNA) where: Base-Base interactions energy: -155.844 where: short stacking energy: -71.584 Base-Backbone interact. energy: -0.096 local terms energy: -83.596685 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -218.186658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.186658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.186658 (E_RNA) where: Base-Base interactions energy: -132.446 where: short stacking energy: -64.313 Base-Backbone interact. energy: -0.125 local terms energy: -85.616012 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -198.101117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.101117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.101117 (E_RNA) where: Base-Base interactions energy: -124.041 where: short stacking energy: -61.282 Base-Backbone interact. energy: -0.123 local terms energy: -73.937092 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -17.811 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: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -157.851157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.851157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.851157 (E_RNA) where: Base-Base interactions energy: -91.668 where: short stacking energy: -35.207 Base-Backbone interact. energy: -0.615 local terms energy: -65.567990 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -96.537702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.537702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.537702 (E_RNA) where: Base-Base interactions energy: -24.804 where: short stacking energy: -21.855 Base-Backbone interact. energy: -1.404 local terms energy: -70.329920 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -116.631325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.631325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.631325 (E_RNA) where: Base-Base interactions energy: -52.787 where: short stacking energy: -27.458 Base-Backbone interact. energy: -0.214 local terms energy: -63.629997 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -2.082 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -103.601972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.601972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.601972 (E_RNA) where: Base-Base interactions energy: -42.309 where: short stacking energy: -31.504 Base-Backbone interact. energy: -0.144 local terms energy: -61.148857 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -97.280751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.280751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.280751 (E_RNA) where: Base-Base interactions energy: -43.850 where: short stacking energy: -30.695 Base-Backbone interact. energy: 0.001 local terms energy: -53.431086 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -3.299 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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -77.564678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.564678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.564678 (E_RNA) where: Base-Base interactions energy: -27.067 where: short stacking energy: -12.603 Base-Backbone interact. energy: 0.489 local terms energy: -50.986642 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: 2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -261.181983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.181983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.181983 (E_RNA) where: Base-Base interactions energy: -172.574 where: short stacking energy: -68.272 Base-Backbone interact. energy: -0.609 local terms energy: -87.999264 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -22.639 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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -241.126735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.126735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.126735 (E_RNA) where: Base-Base interactions energy: -149.926 where: short stacking energy: -69.177 Base-Backbone interact. energy: 0.114 local terms energy: -91.315140 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -18.468 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -219.967097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.967097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.967097 (E_RNA) where: Base-Base interactions energy: -136.321 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.227 local terms energy: -83.418489 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -190.313852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.313852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.313852 (E_RNA) where: Base-Base interactions energy: -113.862 where: short stacking energy: -46.407 Base-Backbone interact. energy: -0.166 local terms energy: -76.285977 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -152.358566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.358566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.358566 (E_RNA) where: Base-Base interactions energy: -92.622 where: short stacking energy: -38.387 Base-Backbone interact. energy: -0.568 local terms energy: -59.168555 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -10.171 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -137.604392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.604392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.604392 (E_RNA) where: Base-Base interactions energy: -70.503 where: short stacking energy: -45.425 Base-Backbone interact. energy: 0.486 local terms energy: -67.587872 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -90.419064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.419064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.419064 (E_RNA) where: Base-Base interactions energy: -38.256 where: short stacking energy: -38.256 Base-Backbone interact. energy: 0.196 local terms energy: -52.358759 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -3.667 tors. eta vs tors. theta energy: -3.644 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: 333 Temperature: 1.250000 Total energy: -99.626697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.626697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.626697 (E_RNA) where: Base-Base interactions energy: -55.284 where: short stacking energy: -36.866 Base-Backbone interact. energy: -0.884 local terms energy: -43.457818 where: bonds (distance) C4'-P energy: -5.942 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -95.794391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.794391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.794391 (E_RNA) where: Base-Base interactions energy: -32.632 where: short stacking energy: -31.157 Base-Backbone interact. energy: -0.434 local terms energy: -62.728411 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -5.448 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: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -82.792681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.792681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.792681 (E_RNA) where: Base-Base interactions energy: -35.265 where: short stacking energy: -27.230 Base-Backbone interact. energy: -0.320 local terms energy: -47.207196 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -4.589 tors. eta vs tors. theta energy: -3.111 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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -261.621343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.621343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.621343 (E_RNA) where: Base-Base interactions energy: -171.063 where: short stacking energy: -75.691 Base-Backbone interact. energy: -0.993 local terms energy: -89.565566 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -248.197586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.197586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.197586 (E_RNA) where: Base-Base interactions energy: -157.428 where: short stacking energy: -69.656 Base-Backbone interact. energy: -0.333 local terms energy: -90.436360 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -203.638431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.638431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.638431 (E_RNA) where: Base-Base interactions energy: -126.276 where: short stacking energy: -67.627 Base-Backbone interact. energy: -0.080 local terms energy: -77.282529 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -15.755 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -219.563117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.563117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.563117 (E_RNA) where: Base-Base interactions energy: -141.080 where: short stacking energy: -63.900 Base-Backbone interact. energy: -0.061 local terms energy: -78.422404 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -16.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -150.346032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.346032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.346032 (E_RNA) where: Base-Base interactions energy: -87.719 where: short stacking energy: -44.060 Base-Backbone interact. energy: -0.135 local terms energy: -62.492475 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -123.184290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.184290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.184290 (E_RNA) where: Base-Base interactions energy: -62.730 where: short stacking energy: -31.743 Base-Backbone interact. energy: 0.528 local terms energy: -60.982622 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -3.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -124.703676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.703676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.703676 (E_RNA) where: Base-Base interactions energy: -64.378 where: short stacking energy: -38.650 Base-Backbone interact. energy: 0.426 local terms energy: -60.752207 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -93.702464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.702464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.702464 (E_RNA) where: Base-Base interactions energy: -35.193 where: short stacking energy: -30.619 Base-Backbone interact. energy: -0.133 local terms energy: -58.376873 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -87.872153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.872153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.872153 (E_RNA) where: Base-Base interactions energy: -32.583 where: short stacking energy: -29.742 Base-Backbone interact. energy: -0.145 local terms energy: -55.144146 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -4.132 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: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -83.966011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.966011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.966011 (E_RNA) where: Base-Base interactions energy: -21.689 where: short stacking energy: -21.689 Base-Backbone interact. energy: 0.390 local terms energy: -62.667360 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: 1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -258.989701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.989701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.989701 (E_RNA) where: Base-Base interactions energy: -167.179 where: short stacking energy: -75.623 Base-Backbone interact. energy: -2.912 local terms energy: -88.899476 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -231.556155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.556155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.556155 (E_RNA) where: Base-Base interactions energy: -143.567 where: short stacking energy: -67.220 Base-Backbone interact. energy: -0.259 local terms energy: -87.730592 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -219.212969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.212969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.212969 (E_RNA) where: Base-Base interactions energy: -132.269 where: short stacking energy: -82.259 Base-Backbone interact. energy: -0.005 local terms energy: -86.939198 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -24.965 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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -219.259420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.259420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.259420 (E_RNA) where: Base-Base interactions energy: -135.147 where: short stacking energy: -57.964 Base-Backbone interact. energy: -0.036 local terms energy: -84.076733 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -154.120679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.120679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.120679 (E_RNA) where: Base-Base interactions energy: -87.680 where: short stacking energy: -41.636 Base-Backbone interact. energy: -0.502 local terms energy: -65.939323 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -118.973141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.973141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.973141 (E_RNA) where: Base-Base interactions energy: -52.081 where: short stacking energy: -52.081 Base-Backbone interact. energy: 1.090 local terms energy: -67.981988 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -96.087129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.087129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.087129 (E_RNA) where: Base-Base interactions energy: -25.360 where: short stacking energy: -23.842 Base-Backbone interact. energy: -1.549 local terms energy: -69.177715 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -96.129233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.129233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.129233 (E_RNA) where: Base-Base interactions energy: -37.150 where: short stacking energy: -28.091 Base-Backbone interact. energy: -0.785 local terms energy: -58.194281 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: 2.697 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: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -97.290901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.290901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.290901 (E_RNA) where: Base-Base interactions energy: -36.801 where: short stacking energy: -31.901 Base-Backbone interact. energy: 0.538 local terms energy: -61.028739 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -3.993 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: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -86.416662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.416662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.416662 (E_RNA) where: Base-Base interactions energy: -24.881 where: short stacking energy: -19.903 Base-Backbone interact. energy: -0.870 local terms energy: -60.665808 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -259.665242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.665242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.665242 (E_RNA) where: Base-Base interactions energy: -173.201 where: short stacking energy: -66.913 Base-Backbone interact. energy: -2.215 local terms energy: -84.248635 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -224.516004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.516004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.516004 (E_RNA) where: Base-Base interactions energy: -136.672 where: short stacking energy: -66.889 Base-Backbone interact. energy: -0.676 local terms energy: -87.168247 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -227.661476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.661476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.661476 (E_RNA) where: Base-Base interactions energy: -141.594 where: short stacking energy: -65.239 Base-Backbone interact. energy: -0.077 local terms energy: -85.990401 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -200.027553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.027553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.027553 (E_RNA) where: Base-Base interactions energy: -114.192 where: short stacking energy: -66.902 Base-Backbone interact. energy: -0.016 local terms energy: -85.820233 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -117.721608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.721608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.721608 (E_RNA) where: Base-Base interactions energy: -44.264 where: short stacking energy: -43.731 Base-Backbone interact. energy: -0.372 local terms energy: -73.085735 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -11.943 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: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -139.265702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.265702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.265702 (E_RNA) where: Base-Base interactions energy: -68.326 where: short stacking energy: -30.530 Base-Backbone interact. energy: 1.562 local terms energy: -72.501297 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -90.260512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.260512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.260512 (E_RNA) where: Base-Base interactions energy: -39.082 where: short stacking energy: -32.106 Base-Backbone interact. energy: 1.106 local terms energy: -52.284836 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -12.345 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -92.345059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.345059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.345059 (E_RNA) where: Base-Base interactions energy: -31.857 where: short stacking energy: -29.091 Base-Backbone interact. energy: -0.254 local terms energy: -60.234744 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -91.482994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.482994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.482994 (E_RNA) where: Base-Base interactions energy: -31.986 where: short stacking energy: -30.995 Base-Backbone interact. energy: -0.248 local terms energy: -59.248371 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -3.191 tors. eta vs tors. theta energy: -2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -75.318770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.318770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.318770 (E_RNA) where: Base-Base interactions energy: -25.961 where: short stacking energy: -22.168 Base-Backbone interact. energy: -0.115 local terms energy: -49.243241 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: 4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -266.464499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.464499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.464499 (E_RNA) where: Base-Base interactions energy: -188.371 where: short stacking energy: -64.336 Base-Backbone interact. energy: -1.774 local terms energy: -76.319156 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -236.575830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.575830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.575830 (E_RNA) where: Base-Base interactions energy: -148.981 where: short stacking energy: -72.181 Base-Backbone interact. energy: -0.213 local terms energy: -87.381598 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -234.877272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.877272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.877272 (E_RNA) where: Base-Base interactions energy: -147.632 where: short stacking energy: -80.907 Base-Backbone interact. energy: -0.043 local terms energy: -87.202592 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -192.722200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.722200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.722200 (E_RNA) where: Base-Base interactions energy: -106.243 where: short stacking energy: -60.044 Base-Backbone interact. energy: 0.607 local terms energy: -87.086227 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -18.500 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: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -138.960669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.960669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.960669 (E_RNA) where: Base-Base interactions energy: -69.413 where: short stacking energy: -36.696 Base-Backbone interact. energy: -0.252 local terms energy: -69.295148 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -7.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -108.370592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.370592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.370592 (E_RNA) where: Base-Base interactions energy: -47.157 where: short stacking energy: -43.513 Base-Backbone interact. energy: -1.038 local terms energy: -60.175704 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -137.030738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.030738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.030738 (E_RNA) where: Base-Base interactions energy: -71.600 where: short stacking energy: -36.997 Base-Backbone interact. energy: -0.098 local terms energy: -65.333033 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -8.123 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -108.771877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.771877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.771877 (E_RNA) where: Base-Base interactions energy: -50.453 where: short stacking energy: -29.040 Base-Backbone interact. energy: -0.160 local terms energy: -58.158849 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -6.276 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: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -91.223754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.223754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.223754 (E_RNA) where: Base-Base interactions energy: -29.826 where: short stacking energy: -23.383 Base-Backbone interact. energy: 0.215 local terms energy: -61.612085 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: 1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -79.885281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.885281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.885281 (E_RNA) where: Base-Base interactions energy: -27.810 where: short stacking energy: -22.846 Base-Backbone interact. energy: -0.205 local terms energy: -51.871214 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -241.425845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.425845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.425845 (E_RNA) where: Base-Base interactions energy: -151.907 where: short stacking energy: -71.275 Base-Backbone interact. energy: -0.305 local terms energy: -89.213862 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -254.552210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.552210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.552210 (E_RNA) where: Base-Base interactions energy: -173.356 where: short stacking energy: -59.284 Base-Backbone interact. energy: -2.239 local terms energy: -78.956363 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -13.828 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: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -232.294971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.294971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.294971 (E_RNA) where: Base-Base interactions energy: -146.329 where: short stacking energy: -66.323 Base-Backbone interact. energy: -0.186 local terms energy: -85.779502 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -206.588529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.588529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.588529 (E_RNA) where: Base-Base interactions energy: -120.402 where: short stacking energy: -69.665 Base-Backbone interact. energy: -0.017 local terms energy: -86.169424 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -21.883 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: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -161.673799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.673799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.673799 (E_RNA) where: Base-Base interactions energy: -96.647 where: short stacking energy: -43.985 Base-Backbone interact. energy: 1.873 local terms energy: -66.899941 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -8.113 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -104.650814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.650814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.650814 (E_RNA) where: Base-Base interactions energy: -43.459 where: short stacking energy: -42.609 Base-Backbone interact. energy: -0.171 local terms energy: -61.020639 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -99.308220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.308220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.308220 (E_RNA) where: Base-Base interactions energy: -40.125 where: short stacking energy: -13.008 Base-Backbone interact. energy: -0.157 local terms energy: -59.025544 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: 6.399 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: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -108.804548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.804548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.804548 (E_RNA) where: Base-Base interactions energy: -42.274 where: short stacking energy: -39.280 Base-Backbone interact. energy: -0.808 local terms energy: -65.722327 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -11.621 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -13.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -95.501043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.501043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.501043 (E_RNA) where: Base-Base interactions energy: -29.839 where: short stacking energy: -29.839 Base-Backbone interact. energy: -0.046 local terms energy: -65.615980 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -92.903366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.903366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.903366 (E_RNA) where: Base-Base interactions energy: -31.350 where: short stacking energy: -22.266 Base-Backbone interact. energy: 1.054 local terms energy: -62.607675 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -240.712348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.712348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.712348 (E_RNA) where: Base-Base interactions energy: -156.977 where: short stacking energy: -74.446 Base-Backbone interact. energy: -0.355 local terms energy: -83.380184 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -234.363968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.363968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.363968 (E_RNA) where: Base-Base interactions energy: -144.359 where: short stacking energy: -63.191 Base-Backbone interact. energy: -0.003 local terms energy: -90.002572 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -252.151503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.151503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.151503 (E_RNA) where: Base-Base interactions energy: -164.837 where: short stacking energy: -58.163 Base-Backbone interact. energy: -0.364 local terms energy: -86.950234 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -16.747 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: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -205.180230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.180230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.180230 (E_RNA) where: Base-Base interactions energy: -129.357 where: short stacking energy: -73.076 Base-Backbone interact. energy: -0.092 local terms energy: -75.731509 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -157.742411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.742411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.742411 (E_RNA) where: Base-Base interactions energy: -82.892 where: short stacking energy: -52.213 Base-Backbone interact. energy: 0.740 local terms energy: -75.590573 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -10.253 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -124.330420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.330420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.330420 (E_RNA) where: Base-Base interactions energy: -62.299 where: short stacking energy: -35.167 Base-Backbone interact. energy: -0.216 local terms energy: -61.815938 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -9.762 flat angles P-C4'-P energy: -8.917 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: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -115.181792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.181792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.181792 (E_RNA) where: Base-Base interactions energy: -50.864 where: short stacking energy: -33.109 Base-Backbone interact. energy: 0.660 local terms energy: -64.978072 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -6.116 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: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -82.775861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.775861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.775861 (E_RNA) where: Base-Base interactions energy: -29.747 where: short stacking energy: -24.655 Base-Backbone interact. energy: -0.082 local terms energy: -52.947085 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -80.170963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.170963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.170963 (E_RNA) where: Base-Base interactions energy: -19.238 where: short stacking energy: -19.603 Base-Backbone interact. energy: -0.427 local terms energy: -60.505834 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: 0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -77.924905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.924905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.924905 (E_RNA) where: Base-Base interactions energy: -23.239 where: short stacking energy: -21.062 Base-Backbone interact. energy: -1.322 local terms energy: -53.363709 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -3.233 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: 340 Temperature: 0.900000 Total energy: -241.517735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.517735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.517735 (E_RNA) where: Base-Base interactions energy: -152.447 where: short stacking energy: -69.232 Base-Backbone interact. energy: -0.004 local terms energy: -89.066430 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -21.203 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -233.060710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.060710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.060710 (E_RNA) where: Base-Base interactions energy: -153.409 where: short stacking energy: -84.289 Base-Backbone interact. energy: 1.667 local terms energy: -81.319102 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -23.258 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -241.564312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.564312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.564312 (E_RNA) where: Base-Base interactions energy: -162.017 where: short stacking energy: -68.344 Base-Backbone interact. energy: -0.515 local terms energy: -79.032706 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -183.414142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.414142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.414142 (E_RNA) where: Base-Base interactions energy: -111.619 where: short stacking energy: -60.227 Base-Backbone interact. energy: -0.010 local terms energy: -71.785660 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -18.020 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: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -157.412836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.412836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.412836 (E_RNA) where: Base-Base interactions energy: -85.329 where: short stacking energy: -40.755 Base-Backbone interact. energy: -0.249 local terms energy: -71.834952 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -9.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -109.743676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.743676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.743676 (E_RNA) where: Base-Base interactions energy: -56.215 where: short stacking energy: -34.204 Base-Backbone interact. energy: 0.698 local terms energy: -54.226528 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -9.304 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -102.301897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.301897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.301897 (E_RNA) where: Base-Base interactions energy: -57.353 where: short stacking energy: -21.207 Base-Backbone interact. energy: 2.872 local terms energy: -47.821274 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: 4.898 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -101.464885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.464885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.464885 (E_RNA) where: Base-Base interactions energy: -29.609 where: short stacking energy: -27.731 Base-Backbone interact. energy: -0.185 local terms energy: -71.670663 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -87.114780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.114780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.114780 (E_RNA) where: Base-Base interactions energy: -30.894 where: short stacking energy: -21.430 Base-Backbone interact. energy: 0.805 local terms energy: -57.025873 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -10.884 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: 1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -77.745938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.745938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.745938 (E_RNA) where: Base-Base interactions energy: -21.183 where: short stacking energy: -20.396 Base-Backbone interact. energy: -0.254 local terms energy: -56.309082 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: 5.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -241.358527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.358527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.358527 (E_RNA) where: Base-Base interactions energy: -153.957 where: short stacking energy: -80.911 Base-Backbone interact. energy: -0.000 local terms energy: -87.400749 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -10.389 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -260.957193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.957193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.957193 (E_RNA) where: Base-Base interactions energy: -168.593 where: short stacking energy: -68.460 Base-Backbone interact. energy: -0.529 local terms energy: -91.834475 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -244.316332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.316332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.316332 (E_RNA) where: Base-Base interactions energy: -151.939 where: short stacking energy: -74.929 Base-Backbone interact. energy: -0.171 local terms energy: -92.205910 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -177.761868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.761868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.761868 (E_RNA) where: Base-Base interactions energy: -105.086 where: short stacking energy: -53.194 Base-Backbone interact. energy: -0.101 local terms energy: -72.574899 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -14.024 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: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -170.996758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.996758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.996758 (E_RNA) where: Base-Base interactions energy: -103.608 where: short stacking energy: -48.484 Base-Backbone interact. energy: -0.168 local terms energy: -67.220301 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -113.568095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.568095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.568095 (E_RNA) where: Base-Base interactions energy: -52.248 where: short stacking energy: -28.226 Base-Backbone interact. energy: 0.206 local terms energy: -61.525906 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: 1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -96.122030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.122030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.122030 (E_RNA) where: Base-Base interactions energy: -37.734 where: short stacking energy: -31.239 Base-Backbone interact. energy: 0.312 local terms energy: -58.699983 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -2.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -101.559100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.559100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.559100 (E_RNA) where: Base-Base interactions energy: -39.990 where: short stacking energy: -39.776 Base-Backbone interact. energy: -0.043 local terms energy: -61.525236 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -10.520 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -7.887 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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -96.052194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.052194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.052194 (E_RNA) where: Base-Base interactions energy: -36.734 where: short stacking energy: -35.536 Base-Backbone interact. energy: 0.503 local terms energy: -59.820909 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -83.850715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.850715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.850715 (E_RNA) where: Base-Base interactions energy: -35.346 where: short stacking energy: -26.695 Base-Backbone interact. energy: -0.539 local terms energy: -47.965400 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -7.910 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: 0.458 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: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -264.605685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.605685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.605685 (E_RNA) where: Base-Base interactions energy: -175.931 where: short stacking energy: -78.256 Base-Backbone interact. energy: 0.298 local terms energy: -88.972542 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -241.405122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.405122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.405122 (E_RNA) where: Base-Base interactions energy: -149.205 where: short stacking energy: -81.713 Base-Backbone interact. energy: -0.166 local terms energy: -92.033762 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -23.623 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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -232.743144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.743144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.743144 (E_RNA) where: Base-Base interactions energy: -155.668 where: short stacking energy: -61.903 Base-Backbone interact. energy: -0.438 local terms energy: -76.637606 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -199.621586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.621586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.621586 (E_RNA) where: Base-Base interactions energy: -118.880 where: short stacking energy: -67.207 Base-Backbone interact. energy: -0.106 local terms energy: -80.634995 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -189.872708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.872708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.872708 (E_RNA) where: Base-Base interactions energy: -114.305 where: short stacking energy: -47.152 Base-Backbone interact. energy: -0.213 local terms energy: -75.354567 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -160.497284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.497284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.497284 (E_RNA) where: Base-Base interactions energy: -88.870 where: short stacking energy: -40.587 Base-Backbone interact. energy: -1.129 local terms energy: -70.497990 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -129.556021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.556021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.556021 (E_RNA) where: Base-Base interactions energy: -64.854 where: short stacking energy: -32.647 Base-Backbone interact. energy: -0.328 local terms energy: -64.374283 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -102.988280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.988280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.988280 (E_RNA) where: Base-Base interactions energy: -42.765 where: short stacking energy: -42.765 Base-Backbone interact. energy: -0.385 local terms energy: -59.838096 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -5.338 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: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -93.759189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.759189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.759189 (E_RNA) where: Base-Base interactions energy: -60.853 where: short stacking energy: -31.339 Base-Backbone interact. energy: 0.143 local terms energy: -33.048489 where: bonds (distance) C4'-P energy: -7.804 bonds (distance) P-C4' energy: -10.200 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: 5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -76.305406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.305406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.305406 (E_RNA) where: Base-Base interactions energy: -25.300 where: short stacking energy: -23.924 Base-Backbone interact. energy: -0.186 local terms energy: -50.819326 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -255.091647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.091647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.091647 (E_RNA) where: Base-Base interactions energy: -165.049 where: short stacking energy: -73.907 Base-Backbone interact. energy: -0.699 local terms energy: -89.343898 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -11.569 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: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -237.452377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.452377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.452377 (E_RNA) where: Base-Base interactions energy: -151.827 where: short stacking energy: -73.202 Base-Backbone interact. energy: 0.040 local terms energy: -85.664805 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -245.888211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.888211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.888211 (E_RNA) where: Base-Base interactions energy: -158.551 where: short stacking energy: -75.138 Base-Backbone interact. energy: -0.074 local terms energy: -87.262390 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -24.426 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: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -174.209379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.209379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.209379 (E_RNA) where: Base-Base interactions energy: -96.785 where: short stacking energy: -43.838 Base-Backbone interact. energy: -1.571 local terms energy: -75.853257 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -12.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -188.678868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.678868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.678868 (E_RNA) where: Base-Base interactions energy: -110.809 where: short stacking energy: -59.873 Base-Backbone interact. energy: -0.010 local terms energy: -77.859988 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -15.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -164.285329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.285329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.285329 (E_RNA) where: Base-Base interactions energy: -98.948 where: short stacking energy: -48.986 Base-Backbone interact. energy: 0.005 local terms energy: -65.341409 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -10.938 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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -110.040917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.040917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.040917 (E_RNA) where: Base-Base interactions energy: -54.833 where: short stacking energy: -38.249 Base-Backbone interact. energy: 2.641 local terms energy: -57.849086 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -3.856 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: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -86.784244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.784244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.784244 (E_RNA) where: Base-Base interactions energy: -32.703 where: short stacking energy: -24.611 Base-Backbone interact. energy: -0.386 local terms energy: -53.695352 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -10.184 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -80.432062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.432062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.432062 (E_RNA) where: Base-Base interactions energy: -28.060 where: short stacking energy: -26.660 Base-Backbone interact. energy: -0.080 local terms energy: -52.292855 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -9.661 flat angles P-C4'-P energy: -3.633 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -80.539663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.539663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.539663 (E_RNA) where: Base-Base interactions energy: -26.944 where: short stacking energy: -24.206 Base-Backbone interact. energy: -2.227 local terms energy: -51.368582 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: 4.457 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: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -243.031520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.031520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.031520 (E_RNA) where: Base-Base interactions energy: -152.893 where: short stacking energy: -75.204 Base-Backbone interact. energy: -0.002 local terms energy: -90.137302 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -266.558535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.558535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.558535 (E_RNA) where: Base-Base interactions energy: -175.845 where: short stacking energy: -79.329 Base-Backbone interact. energy: -1.591 local terms energy: -89.123000 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -165.017444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.017444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.017444 (E_RNA) where: Base-Base interactions energy: -90.605 where: short stacking energy: -46.048 Base-Backbone interact. energy: -0.396 local terms energy: -74.016345 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -11.274 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: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -218.905088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.905088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.905088 (E_RNA) where: Base-Base interactions energy: -135.560 where: short stacking energy: -69.947 Base-Backbone interact. energy: -0.017 local terms energy: -83.328286 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -23.084 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: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -188.113518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.113518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.113518 (E_RNA) where: Base-Base interactions energy: -111.221 where: short stacking energy: -61.986 Base-Backbone interact. energy: 1.254 local terms energy: -78.146509 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -16.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -158.428958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.428958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.428958 (E_RNA) where: Base-Base interactions energy: -82.631 where: short stacking energy: -40.129 Base-Backbone interact. energy: -0.265 local terms energy: -75.532433 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -12.258 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: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -120.974815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.974815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.974815 (E_RNA) where: Base-Base interactions energy: -56.751 where: short stacking energy: -38.357 Base-Backbone interact. energy: -0.121 local terms energy: -64.102705 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -8.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -101.877787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.877787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.877787 (E_RNA) where: Base-Base interactions energy: -39.490 where: short stacking energy: -34.827 Base-Backbone interact. energy: -0.068 local terms energy: -62.320091 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -84.296352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.296352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.296352 (E_RNA) where: Base-Base interactions energy: -23.553 where: short stacking energy: -20.633 Base-Backbone interact. energy: -0.295 local terms energy: -60.447708 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: 1.581 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: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -83.767591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.767591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.767591 (E_RNA) where: Base-Base interactions energy: -25.429 where: short stacking energy: -24.986 Base-Backbone interact. energy: 0.313 local terms energy: -58.651301 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -246.248486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.248486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.248486 (E_RNA) where: Base-Base interactions energy: -158.664 where: short stacking energy: -79.079 Base-Backbone interact. energy: -0.193 local terms energy: -87.391177 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -256.224440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.224440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.224440 (E_RNA) where: Base-Base interactions energy: -170.788 where: short stacking energy: -73.045 Base-Backbone interact. energy: -0.297 local terms energy: -85.139437 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -181.730033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.730033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.730033 (E_RNA) where: Base-Base interactions energy: -97.432 where: short stacking energy: -57.393 Base-Backbone interact. energy: -0.685 local terms energy: -83.612516 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -16.024 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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -227.847726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.847726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.847726 (E_RNA) where: Base-Base interactions energy: -154.935 where: short stacking energy: -69.689 Base-Backbone interact. energy: 2.917 local terms energy: -75.829695 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -19.272 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: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -182.511040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.511040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.511040 (E_RNA) where: Base-Base interactions energy: -103.090 where: short stacking energy: -60.007 Base-Backbone interact. energy: -0.412 local terms energy: -79.009267 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -113.509138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.509138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.509138 (E_RNA) where: Base-Base interactions energy: -54.228 where: short stacking energy: -43.788 Base-Backbone interact. energy: -0.649 local terms energy: -58.632299 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -92.524351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.524351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.524351 (E_RNA) where: Base-Base interactions energy: -34.832 where: short stacking energy: -23.985 Base-Backbone interact. energy: -0.558 local terms energy: -57.133795 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -94.051789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.051789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.051789 (E_RNA) where: Base-Base interactions energy: -34.803 where: short stacking energy: -20.311 Base-Backbone interact. energy: 0.498 local terms energy: -59.746934 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: 4.085 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: 345 Temperature: 1.300000 Total energy: -108.508983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.508983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.508983 (E_RNA) where: Base-Base interactions energy: -44.578 where: short stacking energy: -44.578 Base-Backbone interact. energy: -0.141 local terms energy: -63.790470 where: bonds (distance) C4'-P energy: -9.258 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -82.742084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.742084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.742084 (E_RNA) where: Base-Base interactions energy: -24.109 where: short stacking energy: -9.330 Base-Backbone interact. energy: 3.551 local terms energy: -62.183498 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -0.082 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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -272.875725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.875725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.875725 (E_RNA) where: Base-Base interactions energy: -185.849 where: short stacking energy: -77.784 Base-Backbone interact. energy: -0.541 local terms energy: -86.486429 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -20.968 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: 346 Temperature: 0.950000 Total energy: -231.795933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.795933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.795933 (E_RNA) where: Base-Base interactions energy: -146.268 where: short stacking energy: -71.319 Base-Backbone interact. energy: -0.251 local terms energy: -85.277152 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -227.962943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.962943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.962943 (E_RNA) where: Base-Base interactions energy: -142.604 where: short stacking energy: -63.324 Base-Backbone interact. energy: -0.033 local terms energy: -85.326442 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -187.234398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.234398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.234398 (E_RNA) where: Base-Base interactions energy: -109.555 where: short stacking energy: -42.664 Base-Backbone interact. energy: -0.173 local terms energy: -77.506021 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -12.171 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -185.129042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.129042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.129042 (E_RNA) where: Base-Base interactions energy: -109.628 where: short stacking energy: -57.897 Base-Backbone interact. energy: -0.002 local terms energy: -75.498788 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -113.995268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.995268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.995268 (E_RNA) where: Base-Base interactions energy: -53.238 where: short stacking energy: -24.713 Base-Backbone interact. energy: -0.411 local terms energy: -60.346507 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -4.639 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: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -89.436858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.436858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.436858 (E_RNA) where: Base-Base interactions energy: -29.666 where: short stacking energy: -24.332 Base-Backbone interact. energy: 1.323 local terms energy: -61.092945 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: 3.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -101.361663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.361663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.361663 (E_RNA) where: Base-Base interactions energy: -50.676 where: short stacking energy: -47.245 Base-Backbone interact. energy: -0.518 local terms energy: -50.167519 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -107.685649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.685649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.685649 (E_RNA) where: Base-Base interactions energy: -49.113 where: short stacking energy: -31.730 Base-Backbone interact. energy: -0.078 local terms energy: -58.494843 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -88.704179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.704179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.704179 (E_RNA) where: Base-Base interactions energy: -42.861 where: short stacking energy: -20.406 Base-Backbone interact. energy: -0.453 local terms energy: -45.390445 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -9.976 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: 0.603 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: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -271.479983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.479983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.479983 (E_RNA) where: Base-Base interactions energy: -171.803 where: short stacking energy: -71.515 Base-Backbone interact. energy: -2.747 local terms energy: -96.929985 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -239.706921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.706921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.706921 (E_RNA) where: Base-Base interactions energy: -156.491 where: short stacking energy: -81.599 Base-Backbone interact. energy: -0.008 local terms energy: -83.207687 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -10.496 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -25.190 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: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -230.126768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.126768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.126768 (E_RNA) where: Base-Base interactions energy: -151.802 where: short stacking energy: -66.014 Base-Backbone interact. energy: -0.130 local terms energy: -78.195439 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -201.385783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.385783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.385783 (E_RNA) where: Base-Base interactions energy: -125.465 where: short stacking energy: -66.263 Base-Backbone interact. energy: -0.052 local terms energy: -75.869106 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -16.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -188.991453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.991453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.991453 (E_RNA) where: Base-Base interactions energy: -123.401 where: short stacking energy: -46.567 Base-Backbone interact. energy: -0.270 local terms energy: -65.320758 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -8.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -110.249618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.249618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.249618 (E_RNA) where: Base-Base interactions energy: -52.781 where: short stacking energy: -35.933 Base-Backbone interact. energy: -0.655 local terms energy: -56.814187 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -1.249 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: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -103.931663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.931663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.931663 (E_RNA) where: Base-Base interactions energy: -33.983 where: short stacking energy: -32.955 Base-Backbone interact. energy: -0.114 local terms energy: -69.834043 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -82.116019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.116019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.116019 (E_RNA) where: Base-Base interactions energy: -28.161 where: short stacking energy: -27.031 Base-Backbone interact. energy: 4.295 local terms energy: -58.249931 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -10.463 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -98.471944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.471944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.471944 (E_RNA) where: Base-Base interactions energy: -38.636 where: short stacking energy: -22.871 Base-Backbone interact. energy: 0.940 local terms energy: -60.775671 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: 1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -82.433201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.433201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.433201 (E_RNA) where: Base-Base interactions energy: -21.645 where: short stacking energy: -11.558 Base-Backbone interact. energy: -0.110 local terms energy: -60.678291 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -273.002406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.002406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.002406 (E_RNA) where: Base-Base interactions energy: -173.366 where: short stacking energy: -72.892 Base-Backbone interact. energy: -1.039 local terms energy: -98.597593 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -238.195591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.195591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.195591 (E_RNA) where: Base-Base interactions energy: -152.057 where: short stacking energy: -79.063 Base-Backbone interact. energy: -0.071 local terms energy: -86.068295 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -202.243467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.243467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.243467 (E_RNA) where: Base-Base interactions energy: -129.780 where: short stacking energy: -78.385 Base-Backbone interact. energy: -0.195 local terms energy: -72.268248 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -224.193860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.193860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.193860 (E_RNA) where: Base-Base interactions energy: -138.328 where: short stacking energy: -67.053 Base-Backbone interact. energy: -0.213 local terms energy: -85.652566 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -174.616481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.616481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.616481 (E_RNA) where: Base-Base interactions energy: -95.808 where: short stacking energy: -47.110 Base-Backbone interact. energy: -0.076 local terms energy: -78.732561 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -99.513388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.513388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.513388 (E_RNA) where: Base-Base interactions energy: -40.313 where: short stacking energy: -33.801 Base-Backbone interact. energy: -0.946 local terms energy: -58.254939 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -124.460905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.460905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.460905 (E_RNA) where: Base-Base interactions energy: -74.396 where: short stacking energy: -25.974 Base-Backbone interact. energy: -0.324 local terms energy: -49.741384 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: 10.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -93.934057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.934057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.934057 (E_RNA) where: Base-Base interactions energy: -34.933 where: short stacking energy: -13.726 Base-Backbone interact. energy: -0.330 local terms energy: -58.670481 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: 5.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -82.995203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.995203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.995203 (E_RNA) where: Base-Base interactions energy: -30.337 where: short stacking energy: -18.970 Base-Backbone interact. energy: -0.400 local terms energy: -52.258114 where: bonds (distance) C4'-P energy: -8.400 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: 0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -94.200494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.200494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.200494 (E_RNA) where: Base-Base interactions energy: -46.544 where: short stacking energy: -22.626 Base-Backbone interact. energy: -0.512 local terms energy: -47.144338 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -2.614 tors. eta vs tors. theta energy: 4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -265.734597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.734597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.734597 (E_RNA) where: Base-Base interactions energy: -175.250 where: short stacking energy: -73.865 Base-Backbone interact. energy: -0.376 local terms energy: -90.108394 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -248.712401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.712401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.712401 (E_RNA) where: Base-Base interactions energy: -162.621 where: short stacking energy: -87.362 Base-Backbone interact. energy: -0.083 local terms energy: -86.008421 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -24.559 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: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -205.026936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.026936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.026936 (E_RNA) where: Base-Base interactions energy: -123.541 where: short stacking energy: -65.825 Base-Backbone interact. energy: -0.009 local terms energy: -81.477574 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -215.341934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.341934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.341934 (E_RNA) where: Base-Base interactions energy: -137.415 where: short stacking energy: -73.586 Base-Backbone interact. energy: -0.004 local terms energy: -77.923004 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -202.404534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.404534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.404534 (E_RNA) where: Base-Base interactions energy: -121.712 where: short stacking energy: -58.214 Base-Backbone interact. energy: -0.636 local terms energy: -80.056222 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -102.838887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.838887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.838887 (E_RNA) where: Base-Base interactions energy: -36.931 where: short stacking energy: -36.931 Base-Backbone interact. energy: -0.002 local terms energy: -65.906095 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -100.604341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.604341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.604341 (E_RNA) where: Base-Base interactions energy: -37.693 where: short stacking energy: -37.559 Base-Backbone interact. energy: -0.142 local terms energy: -62.768906 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -8.733 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: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -95.453180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.453180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.453180 (E_RNA) where: Base-Base interactions energy: -29.032 where: short stacking energy: -19.985 Base-Backbone interact. energy: -0.209 local terms energy: -66.211995 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -109.281923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.281923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.281923 (E_RNA) where: Base-Base interactions energy: -50.611 where: short stacking energy: -39.133 Base-Backbone interact. energy: 0.048 local terms energy: -58.719010 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -77.975670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.975670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.975670 (E_RNA) where: Base-Base interactions energy: -24.969 where: short stacking energy: -15.008 Base-Backbone interact. energy: -0.010 local terms energy: -52.996129 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -8.095 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: 2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -248.672158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.672158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.672158 (E_RNA) where: Base-Base interactions energy: -151.232 where: short stacking energy: -77.000 Base-Backbone interact. energy: -0.008 local terms energy: -97.431948 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -24.001 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: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -257.039928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.039928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.039928 (E_RNA) where: Base-Base interactions energy: -171.732 where: short stacking energy: -71.746 Base-Backbone interact. energy: -0.302 local terms energy: -85.005693 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -227.561317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.561317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.561317 (E_RNA) where: Base-Base interactions energy: -140.038 where: short stacking energy: -72.034 Base-Backbone interact. energy: -0.237 local terms energy: -87.286580 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -182.395736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.395736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.395736 (E_RNA) where: Base-Base interactions energy: -101.920 where: short stacking energy: -54.232 Base-Backbone interact. energy: -0.082 local terms energy: -80.393590 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -14.952 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: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -204.048154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.048154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.048154 (E_RNA) where: Base-Base interactions energy: -129.547 where: short stacking energy: -57.420 Base-Backbone interact. energy: -0.040 local terms energy: -74.461415 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -94.216882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.216882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.216882 (E_RNA) where: Base-Base interactions energy: -34.160 where: short stacking energy: -31.599 Base-Backbone interact. energy: -0.145 local terms energy: -59.911966 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -97.713869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.713869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.713869 (E_RNA) where: Base-Base interactions energy: -36.086 where: short stacking energy: -36.086 Base-Backbone interact. energy: -0.272 local terms energy: -61.355574 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -140.862720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.862720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.862720 (E_RNA) where: Base-Base interactions energy: -89.121 where: short stacking energy: -41.335 Base-Backbone interact. energy: -1.257 local terms energy: -50.483952 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -10.461 flat angles C4'-P-C4' energy: -8.878 flat angles P-C4'-P energy: -4.249 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -93.753912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.753912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.753912 (E_RNA) where: Base-Base interactions energy: -26.643 where: short stacking energy: -26.643 Base-Backbone interact. energy: 1.124 local terms energy: -68.234207 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -86.757354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.757354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.757354 (E_RNA) where: Base-Base interactions energy: -30.420 where: short stacking energy: -29.919 Base-Backbone interact. energy: -0.191 local terms energy: -56.146188 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -246.837153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.837153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.837153 (E_RNA) where: Base-Base interactions energy: -156.365 where: short stacking energy: -81.825 Base-Backbone interact. energy: -0.343 local terms energy: -90.128984 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -251.061369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.061369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.061369 (E_RNA) where: Base-Base interactions energy: -165.585 where: short stacking energy: -68.785 Base-Backbone interact. energy: -0.879 local terms energy: -84.597191 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -237.846245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.846245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.846245 (E_RNA) where: Base-Base interactions energy: -146.917 where: short stacking energy: -73.602 Base-Backbone interact. energy: -0.419 local terms energy: -90.510206 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -214.179268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.179268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.179268 (E_RNA) where: Base-Base interactions energy: -131.164 where: short stacking energy: -62.309 Base-Backbone interact. energy: -0.535 local terms energy: -82.479563 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -192.778426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.778426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.778426 (E_RNA) where: Base-Base interactions energy: -123.483 where: short stacking energy: -60.494 Base-Backbone interact. energy: 0.631 local terms energy: -69.925964 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -111.805475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.805475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.805475 (E_RNA) where: Base-Base interactions energy: -58.747 where: short stacking energy: -34.586 Base-Backbone interact. energy: -0.030 local terms energy: -53.028363 where: bonds (distance) C4'-P energy: -9.960 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -3.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -95.792668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.792668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.792668 (E_RNA) where: Base-Base interactions energy: -38.343 where: short stacking energy: -26.828 Base-Backbone interact. energy: -0.192 local terms energy: -57.257604 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -9.797 flat angles P-C4'-P energy: -8.482 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: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -87.927515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.927515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.927515 (E_RNA) where: Base-Base interactions energy: -40.117 where: short stacking energy: -22.167 Base-Backbone interact. energy: -0.184 local terms energy: -47.626309 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -4.284 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -90.332549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.332549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.332549 (E_RNA) where: Base-Base interactions energy: -30.196 where: short stacking energy: -29.833 Base-Backbone interact. energy: -0.113 local terms energy: -60.024311 where: bonds (distance) C4'-P energy: -8.815 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -89.566136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.566136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.566136 (E_RNA) where: Base-Base interactions energy: -30.502 where: short stacking energy: -17.640 Base-Backbone interact. energy: -0.154 local terms energy: -58.909932 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -270.771456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.771456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.771456 (E_RNA) where: Base-Base interactions energy: -178.263 where: short stacking energy: -75.172 Base-Backbone interact. energy: -0.493 local terms energy: -92.016167 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -249.927341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.927341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.927341 (E_RNA) where: Base-Base interactions energy: -161.676 where: short stacking energy: -70.376 Base-Backbone interact. energy: -0.084 local terms energy: -88.167217 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -222.994689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.994689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.994689 (E_RNA) where: Base-Base interactions energy: -149.244 where: short stacking energy: -64.031 Base-Backbone interact. energy: 1.301 local terms energy: -75.051396 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -224.770821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.770821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.770821 (E_RNA) where: Base-Base interactions energy: -144.700 where: short stacking energy: -78.800 Base-Backbone interact. energy: -0.136 local terms energy: -79.934992 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -22.396 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -188.851207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.851207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.851207 (E_RNA) where: Base-Base interactions energy: -118.828 where: short stacking energy: -55.767 Base-Backbone interact. energy: -0.234 local terms energy: -69.789019 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -107.007912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.007912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.007912 (E_RNA) where: Base-Base interactions energy: -46.146 where: short stacking energy: -46.146 Base-Backbone interact. energy: -0.242 local terms energy: -60.619855 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -8.675 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -7.642 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -101.034693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.034693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.034693 (E_RNA) where: Base-Base interactions energy: -40.605 where: short stacking energy: -34.004 Base-Backbone interact. energy: -0.138 local terms energy: -60.291848 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -96.277731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.277731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.277731 (E_RNA) where: Base-Base interactions energy: -32.801 where: short stacking energy: -32.801 Base-Backbone interact. energy: -1.105 local terms energy: -62.371956 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -85.590972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.590972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.590972 (E_RNA) where: Base-Base interactions energy: -31.948 where: short stacking energy: -25.534 Base-Backbone interact. energy: -0.422 local terms energy: -53.221496 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -92.248688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.248688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.248688 (E_RNA) where: Base-Base interactions energy: -37.622 where: short stacking energy: -37.622 Base-Backbone interact. energy: -0.007 local terms energy: -54.619485 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -2.563 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: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -263.696473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.696473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.696473 (E_RNA) where: Base-Base interactions energy: -178.979 where: short stacking energy: -74.756 Base-Backbone interact. energy: 0.230 local terms energy: -84.947382 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -246.716555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.716555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.716555 (E_RNA) where: Base-Base interactions energy: -158.547 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.353 local terms energy: -87.816370 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -23.343 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -233.249612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.249612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.249612 (E_RNA) where: Base-Base interactions energy: -143.245 where: short stacking energy: -84.319 Base-Backbone interact. energy: -0.008 local terms energy: -89.996902 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -23.747 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: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -216.198351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.198351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.198351 (E_RNA) where: Base-Base interactions energy: -134.516 where: short stacking energy: -67.690 Base-Backbone interact. energy: -0.131 local terms energy: -81.551772 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -185.054314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.054314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.054314 (E_RNA) where: Base-Base interactions energy: -113.325 where: short stacking energy: -58.214 Base-Backbone interact. energy: 0.966 local terms energy: -72.694919 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -11.211 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -17.732 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: 353 Temperature: 1.150000 Total energy: -130.493751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.493751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.493751 (E_RNA) where: Base-Base interactions energy: -69.358 where: short stacking energy: -47.035 Base-Backbone interact. energy: -0.068 local terms energy: -61.068611 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -10.576 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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -103.155839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.155839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.155839 (E_RNA) where: Base-Base interactions energy: -43.484 where: short stacking energy: -31.540 Base-Backbone interact. energy: -0.184 local terms energy: -59.487124 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -3.235 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: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -87.970575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.970575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.970575 (E_RNA) where: Base-Base interactions energy: -30.391 where: short stacking energy: -25.824 Base-Backbone interact. energy: -0.093 local terms energy: -57.486789 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: 1.130 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: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -91.905102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.905102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.905102 (E_RNA) where: Base-Base interactions energy: -33.205 where: short stacking energy: -22.628 Base-Backbone interact. energy: -0.670 local terms energy: -58.030546 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: 2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -84.129999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.129999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.129999 (E_RNA) where: Base-Base interactions energy: -30.754 where: short stacking energy: -22.803 Base-Backbone interact. energy: -0.152 local terms energy: -53.224388 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -6.675 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: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -265.929876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.929876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.929876 (E_RNA) where: Base-Base interactions energy: -173.382 where: short stacking energy: -74.996 Base-Backbone interact. energy: 0.134 local terms energy: -92.681546 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -20.303 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: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -244.826998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.826998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.826998 (E_RNA) where: Base-Base interactions energy: -155.645 where: short stacking energy: -84.082 Base-Backbone interact. energy: -0.003 local terms energy: -89.179840 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -237.432430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.432430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.432430 (E_RNA) where: Base-Base interactions energy: -157.830 where: short stacking energy: -68.089 Base-Backbone interact. energy: -0.017 local terms energy: -79.585512 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -16.624 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: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -220.156623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.156623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.156623 (E_RNA) where: Base-Base interactions energy: -141.645 where: short stacking energy: -67.899 Base-Backbone interact. energy: -0.406 local terms energy: -78.105418 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -183.514032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.514032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.514032 (E_RNA) where: Base-Base interactions energy: -124.473 where: short stacking energy: -60.223 Base-Backbone interact. energy: -0.240 local terms energy: -58.800991 where: bonds (distance) C4'-P energy: -9.365 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -11.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -113.458576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.458576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.458576 (E_RNA) where: Base-Base interactions energy: -45.120 where: short stacking energy: -45.093 Base-Backbone interact. energy: -0.003 local terms energy: -68.335409 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -10.453 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -111.195227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.195227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.195227 (E_RNA) where: Base-Base interactions energy: -42.589 where: short stacking energy: -42.589 Base-Backbone interact. energy: -0.080 local terms energy: -68.526250 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -13.366 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: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -106.063696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.063696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.063696 (E_RNA) where: Base-Base interactions energy: -38.233 where: short stacking energy: -38.233 Base-Backbone interact. energy: -0.007 local terms energy: -67.824064 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -11.988 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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -102.183850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.183850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.183850 (E_RNA) where: Base-Base interactions energy: -48.744 where: short stacking energy: -23.866 Base-Backbone interact. energy: -0.456 local terms energy: -52.983726 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: 2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -89.874878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.874878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.874878 (E_RNA) where: Base-Base interactions energy: -43.928 where: short stacking energy: -20.726 Base-Backbone interact. energy: -0.339 local terms energy: -45.607728 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: 4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -260.564903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.564903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.564903 (E_RNA) where: Base-Base interactions energy: -177.012 where: short stacking energy: -84.287 Base-Backbone interact. energy: -0.347 local terms energy: -83.206205 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -19.120 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: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -249.352467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.352467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.352467 (E_RNA) where: Base-Base interactions energy: -165.200 where: short stacking energy: -72.957 Base-Backbone interact. energy: -0.005 local terms energy: -84.147275 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -18.369 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -236.722773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.722773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.722773 (E_RNA) where: Base-Base interactions energy: -144.358 where: short stacking energy: -82.354 Base-Backbone interact. energy: -0.039 local terms energy: -92.325940 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -230.585035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.585035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.585035 (E_RNA) where: Base-Base interactions energy: -156.301 where: short stacking energy: -64.969 Base-Backbone interact. energy: -0.033 local terms energy: -74.251103 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -19.020 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: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -189.710160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.710160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.710160 (E_RNA) where: Base-Base interactions energy: -108.860 where: short stacking energy: -53.304 Base-Backbone interact. energy: -0.156 local terms energy: -80.694020 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -16.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -102.315145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.315145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.315145 (E_RNA) where: Base-Base interactions energy: -38.002 where: short stacking energy: -26.585 Base-Backbone interact. energy: -0.141 local terms energy: -64.171491 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: 0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -99.899146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.899146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899146 (E_RNA) where: Base-Base interactions energy: -43.551 where: short stacking energy: -33.009 Base-Backbone interact. energy: -0.359 local terms energy: -55.989128 where: bonds (distance) C4'-P energy: -9.625 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -94.238536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.238536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.238536 (E_RNA) where: Base-Base interactions energy: -35.069 where: short stacking energy: -35.069 Base-Backbone interact. energy: -0.050 local terms energy: -59.119529 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -90.877575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.877575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.877575 (E_RNA) where: Base-Base interactions energy: -35.569 where: short stacking energy: -32.967 Base-Backbone interact. energy: 3.094 local terms energy: -58.402546 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -77.960973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.960973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.960973 (E_RNA) where: Base-Base interactions energy: -27.521 where: short stacking energy: -14.965 Base-Backbone interact. energy: -0.265 local terms energy: -50.175310 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: 6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -273.782118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.782118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.782118 (E_RNA) where: Base-Base interactions energy: -181.817 where: short stacking energy: -77.381 Base-Backbone interact. energy: -1.674 local terms energy: -90.290916 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -227.276800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.276800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.276800 (E_RNA) where: Base-Base interactions energy: -142.664 where: short stacking energy: -62.488 Base-Backbone interact. energy: 1.663 local terms energy: -86.275087 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -241.501990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.501990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.501990 (E_RNA) where: Base-Base interactions energy: -151.527 where: short stacking energy: -64.371 Base-Backbone interact. energy: -0.110 local terms energy: -89.865174 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -224.004987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.004987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.004987 (E_RNA) where: Base-Base interactions energy: -139.166 where: short stacking energy: -68.945 Base-Backbone interact. energy: -1.024 local terms energy: -83.815608 where: bonds (distance) C4'-P energy: -9.774 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -195.158488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.158488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.158488 (E_RNA) where: Base-Base interactions energy: -113.635 where: short stacking energy: -58.058 Base-Backbone interact. energy: -0.026 local terms energy: -81.497310 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -96.866053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.866053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.866053 (E_RNA) where: Base-Base interactions energy: -34.366 where: short stacking energy: -24.524 Base-Backbone interact. energy: -0.192 local terms energy: -62.308642 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: 2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -105.560642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.560642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.560642 (E_RNA) where: Base-Base interactions energy: -42.545 where: short stacking energy: -30.830 Base-Backbone interact. energy: 2.546 local terms energy: -65.561581 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -106.533675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.533675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.533675 (E_RNA) where: Base-Base interactions energy: -52.337 where: short stacking energy: -28.094 Base-Backbone interact. energy: -0.119 local terms energy: -54.078091 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -85.298762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.298762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.298762 (E_RNA) where: Base-Base interactions energy: -27.123 where: short stacking energy: -25.899 Base-Backbone interact. energy: -0.078 local terms energy: -58.097588 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -96.368145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.368145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.368145 (E_RNA) where: Base-Base interactions energy: -34.193 where: short stacking energy: -29.667 Base-Backbone interact. energy: -0.035 local terms energy: -62.140033 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -9.551 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -7.552 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: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -270.206204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.206204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.206204 (E_RNA) where: Base-Base interactions energy: -178.000 where: short stacking energy: -78.286 Base-Backbone interact. energy: -0.606 local terms energy: -91.600222 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -228.359662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.359662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.359662 (E_RNA) where: Base-Base interactions energy: -138.387 where: short stacking energy: -64.568 Base-Backbone interact. energy: -0.111 local terms energy: -89.862102 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -223.510112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.510112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.510112 (E_RNA) where: Base-Base interactions energy: -142.414 where: short stacking energy: -65.403 Base-Backbone interact. energy: -0.127 local terms energy: -80.969784 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -204.599311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.599311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.599311 (E_RNA) where: Base-Base interactions energy: -127.543 where: short stacking energy: -71.962 Base-Backbone interact. energy: -0.230 local terms energy: -76.826485 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -21.831 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: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -198.990759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.990759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.990759 (E_RNA) where: Base-Base interactions energy: -127.866 where: short stacking energy: -62.034 Base-Backbone interact. energy: -0.077 local terms energy: -71.047175 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -108.339925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.339925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.339925 (E_RNA) where: Base-Base interactions energy: -38.796 where: short stacking energy: -24.936 Base-Backbone interact. energy: -0.674 local terms energy: -68.870270 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -120.005828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.005828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.005828 (E_RNA) where: Base-Base interactions energy: -51.084 where: short stacking energy: -42.951 Base-Backbone interact. energy: -0.096 local terms energy: -68.826343 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -2.211 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: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -93.262527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.262527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.262527 (E_RNA) where: Base-Base interactions energy: -39.049 where: short stacking energy: -31.651 Base-Backbone interact. energy: -0.255 local terms energy: -53.958844 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -93.113346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.113346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.113346 (E_RNA) where: Base-Base interactions energy: -39.993 where: short stacking energy: -25.316 Base-Backbone interact. energy: -0.281 local terms energy: -52.839330 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -85.866077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.866077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.866077 (E_RNA) where: Base-Base interactions energy: -35.435 where: short stacking energy: -29.163 Base-Backbone interact. energy: -0.850 local terms energy: -49.580997 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: 1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -267.706915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.706915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.706915 (E_RNA) where: Base-Base interactions energy: -175.334 where: short stacking energy: -71.922 Base-Backbone interact. energy: 0.450 local terms energy: -92.823390 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -238.760671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.760671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.760671 (E_RNA) where: Base-Base interactions energy: -160.377 where: short stacking energy: -75.594 Base-Backbone interact. energy: -0.466 local terms energy: -77.917751 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -231.260209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.260209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.260209 (E_RNA) where: Base-Base interactions energy: -144.943 where: short stacking energy: -74.158 Base-Backbone interact. energy: -0.076 local terms energy: -86.240756 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -21.849 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: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -196.782821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.782821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.782821 (E_RNA) where: Base-Base interactions energy: -117.640 where: short stacking energy: -60.537 Base-Backbone interact. energy: 1.223 local terms energy: -80.365662 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -208.974846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.974846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.974846 (E_RNA) where: Base-Base interactions energy: -126.260 where: short stacking energy: -61.151 Base-Backbone interact. energy: 0.056 local terms energy: -82.770921 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -19.839 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: 358 Temperature: 1.150000 Total energy: -106.409746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.409746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.409746 (E_RNA) where: Base-Base interactions energy: -49.013 where: short stacking energy: -22.054 Base-Backbone interact. energy: -1.216 local terms energy: -56.181025 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -11.148 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -103.345247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.345247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.345247 (E_RNA) where: Base-Base interactions energy: -44.866 where: short stacking energy: -40.461 Base-Backbone interact. energy: -0.185 local terms energy: -58.294762 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -7.486 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -85.829576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.829576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.829576 (E_RNA) where: Base-Base interactions energy: -30.028 where: short stacking energy: -29.260 Base-Backbone interact. energy: 1.146 local terms energy: -56.947693 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -89.464900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.464900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.464900 (E_RNA) where: Base-Base interactions energy: -33.066 where: short stacking energy: -25.555 Base-Backbone interact. energy: 0.107 local terms energy: -56.505429 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -1.255 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: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -90.395731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.395731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.395731 (E_RNA) where: Base-Base interactions energy: -37.095 where: short stacking energy: -28.488 Base-Backbone interact. energy: -0.830 local terms energy: -52.470775 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -7.266 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -0.102 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: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -268.733572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.733572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.733572 (E_RNA) where: Base-Base interactions energy: -183.822 where: short stacking energy: -77.930 Base-Backbone interact. energy: 0.246 local terms energy: -85.157090 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -21.776 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: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -227.268795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.268795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.268795 (E_RNA) where: Base-Base interactions energy: -147.078 where: short stacking energy: -58.989 Base-Backbone interact. energy: -0.986 local terms energy: -79.204455 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -243.990541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.990541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.990541 (E_RNA) where: Base-Base interactions energy: -165.449 where: short stacking energy: -81.069 Base-Backbone interact. energy: -0.829 local terms energy: -77.712772 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -21.825 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: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -221.530667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.530667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.530667 (E_RNA) where: Base-Base interactions energy: -137.133 where: short stacking energy: -62.658 Base-Backbone interact. energy: -0.006 local terms energy: -84.391968 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -174.738932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.738932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.738932 (E_RNA) where: Base-Base interactions energy: -101.642 where: short stacking energy: -50.887 Base-Backbone interact. energy: -0.307 local terms energy: -72.790495 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -12.499 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: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -111.742315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.742315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.742315 (E_RNA) where: Base-Base interactions energy: -49.586 where: short stacking energy: -37.831 Base-Backbone interact. energy: 0.309 local terms energy: -62.465019 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -4.183 tors. eta vs tors. theta energy: -13.183 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: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -107.199865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.199865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.199865 (E_RNA) where: Base-Base interactions energy: -56.594 where: short stacking energy: -26.228 Base-Backbone interact. energy: -0.510 local terms energy: -50.095518 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -88.937304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.937304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.937304 (E_RNA) where: Base-Base interactions energy: -30.939 where: short stacking energy: -26.301 Base-Backbone interact. energy: -0.914 local terms energy: -57.084094 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -92.750220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.750220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.750220 (E_RNA) where: Base-Base interactions energy: -33.734 where: short stacking energy: -23.315 Base-Backbone interact. energy: -0.457 local terms energy: -58.559093 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -91.674343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.674343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.674343 (E_RNA) where: Base-Base interactions energy: -35.936 where: short stacking energy: -23.599 Base-Backbone interact. energy: -0.228 local terms energy: -55.510494 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -267.188051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.188051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.188051 (E_RNA) where: Base-Base interactions energy: -177.791 where: short stacking energy: -73.697 Base-Backbone interact. energy: -0.613 local terms energy: -88.784551 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -23.465 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: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -243.037813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.037813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.037813 (E_RNA) where: Base-Base interactions energy: -158.073 where: short stacking energy: -69.814 Base-Backbone interact. energy: 0.394 local terms energy: -85.359244 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -24.360 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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -233.240485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.240485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.240485 (E_RNA) where: Base-Base interactions energy: -157.729 where: short stacking energy: -68.554 Base-Backbone interact. energy: -0.414 local terms energy: -75.096712 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -230.698955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.698955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.698955 (E_RNA) where: Base-Base interactions energy: -143.252 where: short stacking energy: -68.445 Base-Backbone interact. energy: -0.033 local terms energy: -87.414017 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -188.158650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.158650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.158650 (E_RNA) where: Base-Base interactions energy: -103.719 where: short stacking energy: -55.997 Base-Backbone interact. energy: -0.067 local terms energy: -84.372684 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -109.400682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.400682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.400682 (E_RNA) where: Base-Base interactions energy: -46.571 where: short stacking energy: -29.638 Base-Backbone interact. energy: -0.787 local terms energy: -62.043015 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -98.295150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.295150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.295150 (E_RNA) where: Base-Base interactions energy: -39.193 where: short stacking energy: -28.949 Base-Backbone interact. energy: -0.304 local terms energy: -58.797856 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -92.099659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.099659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.099659 (E_RNA) where: Base-Base interactions energy: -30.586 where: short stacking energy: -27.448 Base-Backbone interact. energy: 0.948 local terms energy: -62.461852 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -88.780058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.780058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.780058 (E_RNA) where: Base-Base interactions energy: -33.574 where: short stacking energy: -26.778 Base-Backbone interact. energy: 0.344 local terms energy: -55.549880 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -1.465 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -80.555382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.555382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.555382 (E_RNA) where: Base-Base interactions energy: -27.351 where: short stacking energy: -24.993 Base-Backbone interact. energy: -0.214 local terms energy: -52.989578 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -278.206985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.206985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.206985 (E_RNA) where: Base-Base interactions energy: -182.478 where: short stacking energy: -80.276 Base-Backbone interact. energy: -0.484 local terms energy: -95.244166 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -242.898854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.898854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.898854 (E_RNA) where: Base-Base interactions energy: -153.644 where: short stacking energy: -74.014 Base-Backbone interact. energy: 2.086 local terms energy: -91.340577 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -24.374 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -230.617262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.617262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.617262 (E_RNA) where: Base-Base interactions energy: -157.730 where: short stacking energy: -66.121 Base-Backbone interact. energy: -0.668 local terms energy: -72.219579 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -234.600600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.600600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.600600 (E_RNA) where: Base-Base interactions energy: -147.426 where: short stacking energy: -73.580 Base-Backbone interact. energy: -1.040 local terms energy: -86.134295 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -23.676 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: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -180.985930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.985930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.985930 (E_RNA) where: Base-Base interactions energy: -109.210 where: short stacking energy: -63.527 Base-Backbone interact. energy: 0.270 local terms energy: -72.045570 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -6.726 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -101.819811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.819811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.819811 (E_RNA) where: Base-Base interactions energy: -33.893 where: short stacking energy: -36.071 Base-Backbone interact. energy: -0.021 local terms energy: -67.905198 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -101.839161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.839161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.839161 (E_RNA) where: Base-Base interactions energy: -41.742 where: short stacking energy: -30.059 Base-Backbone interact. energy: -0.939 local terms energy: -59.157865 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: 4.302 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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -90.340707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.340707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.340707 (E_RNA) where: Base-Base interactions energy: -29.622 where: short stacking energy: -29.618 Base-Backbone interact. energy: 0.506 local terms energy: -61.224590 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -95.822642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.822642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.822642 (E_RNA) where: Base-Base interactions energy: -42.494 where: short stacking energy: -24.137 Base-Backbone interact. energy: -0.058 local terms energy: -53.270121 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -91.907583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.907583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.907583 (E_RNA) where: Base-Base interactions energy: -29.414 where: short stacking energy: -29.608 Base-Backbone interact. energy: -0.444 local terms energy: -62.049802 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -269.901577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.901577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.901577 (E_RNA) where: Base-Base interactions energy: -174.338 where: short stacking energy: -74.822 Base-Backbone interact. energy: -1.061 local terms energy: -94.502850 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -246.349323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.349323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.349323 (E_RNA) where: Base-Base interactions energy: -155.736 where: short stacking energy: -85.587 Base-Backbone interact. energy: -0.024 local terms energy: -90.588814 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -25.339 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -224.383314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.383314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.383314 (E_RNA) where: Base-Base interactions energy: -135.261 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.408 local terms energy: -88.714197 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -215.768531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.768531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.768531 (E_RNA) where: Base-Base interactions energy: -135.093 where: short stacking energy: -65.204 Base-Backbone interact. energy: -0.009 local terms energy: -80.666485 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -160.855728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.855728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.855728 (E_RNA) where: Base-Base interactions energy: -89.924 where: short stacking energy: -42.634 Base-Backbone interact. energy: 1.523 local terms energy: -72.454821 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -12.032 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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -120.935410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.935410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.935410 (E_RNA) where: Base-Base interactions energy: -58.898 where: short stacking energy: -39.982 Base-Backbone interact. energy: -0.346 local terms energy: -61.691905 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -14.506 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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -92.785286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.785286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.785286 (E_RNA) where: Base-Base interactions energy: -30.414 where: short stacking energy: -30.414 Base-Backbone interact. energy: -0.016 local terms energy: -62.355781 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -2.916 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -97.057137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.057137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.057137 (E_RNA) where: Base-Base interactions energy: -37.141 where: short stacking energy: -28.259 Base-Backbone interact. energy: -0.348 local terms energy: -59.568359 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -3.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -88.930729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.930729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.930729 (E_RNA) where: Base-Base interactions energy: -26.794 where: short stacking energy: -27.448 Base-Backbone interact. energy: -0.155 local terms energy: -61.982099 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: 0.482 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: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -87.950399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.950399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.950399 (E_RNA) where: Base-Base interactions energy: -29.670 where: short stacking energy: -19.804 Base-Backbone interact. energy: -0.327 local terms energy: -57.953318 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -267.657339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.657339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.657339 (E_RNA) where: Base-Base interactions energy: -181.811 where: short stacking energy: -72.396 Base-Backbone interact. energy: -0.259 local terms energy: -85.587296 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -237.229566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.229566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.229566 (E_RNA) where: Base-Base interactions energy: -147.640 where: short stacking energy: -71.725 Base-Backbone interact. energy: -0.552 local terms energy: -89.037096 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -222.678361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.678361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.678361 (E_RNA) where: Base-Base interactions energy: -140.759 where: short stacking energy: -67.321 Base-Backbone interact. energy: -0.196 local terms energy: -81.723248 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -19.731 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: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -204.479755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.479755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.479755 (E_RNA) where: Base-Base interactions energy: -126.018 where: short stacking energy: -68.314 Base-Backbone interact. energy: -0.096 local terms energy: -78.365602 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -19.445 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -182.965000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.965000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.965000 (E_RNA) where: Base-Base interactions energy: -121.193 where: short stacking energy: -70.241 Base-Backbone interact. energy: -0.014 local terms energy: -61.757417 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -1.894 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -94.500845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.500845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.500845 (E_RNA) where: Base-Base interactions energy: -34.179 where: short stacking energy: -34.179 Base-Backbone interact. energy: -0.293 local terms energy: -60.029228 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -96.143491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.143491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.143491 (E_RNA) where: Base-Base interactions energy: -41.014 where: short stacking energy: -29.084 Base-Backbone interact. energy: -0.176 local terms energy: -54.953878 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: 2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -97.310166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.310166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.310166 (E_RNA) where: Base-Base interactions energy: -39.386 where: short stacking energy: -32.810 Base-Backbone interact. energy: -0.162 local terms energy: -57.761757 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -92.137591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.137591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.137591 (E_RNA) where: Base-Base interactions energy: -43.353 where: short stacking energy: -37.700 Base-Backbone interact. energy: -1.032 local terms energy: -47.752740 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -8.852 flat angles P-C4'-P energy: -4.171 tors. eta vs tors. theta energy: -5.253 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: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -87.283551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.283551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.283551 (E_RNA) where: Base-Base interactions energy: -39.473 where: short stacking energy: -31.658 Base-Backbone interact. energy: -0.186 local terms energy: -47.624670 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -10.828 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -265.815298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.815298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.815298 (E_RNA) where: Base-Base interactions energy: -175.233 where: short stacking energy: -70.169 Base-Backbone interact. energy: -0.684 local terms energy: -89.898161 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -20.886 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: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -240.555447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.555447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.555447 (E_RNA) where: Base-Base interactions energy: -152.636 where: short stacking energy: -73.899 Base-Backbone interact. energy: 0.084 local terms energy: -88.002713 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -25.115 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: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -214.199795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.199795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.199795 (E_RNA) where: Base-Base interactions energy: -131.683 where: short stacking energy: -64.178 Base-Backbone interact. energy: -0.146 local terms energy: -82.370427 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -218.535623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.535623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.535623 (E_RNA) where: Base-Base interactions energy: -136.195 where: short stacking energy: -64.989 Base-Backbone interact. energy: -0.993 local terms energy: -81.347425 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -184.219423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.219423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.219423 (E_RNA) where: Base-Base interactions energy: -113.406 where: short stacking energy: -59.157 Base-Backbone interact. energy: -0.092 local terms energy: -70.721904 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -9.781 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -100.831230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.831230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.831230 (E_RNA) where: Base-Base interactions energy: -40.459 where: short stacking energy: -35.357 Base-Backbone interact. energy: -0.479 local terms energy: -59.892967 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -103.779384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.779384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.779384 (E_RNA) where: Base-Base interactions energy: -42.783 where: short stacking energy: -24.496 Base-Backbone interact. energy: -1.073 local terms energy: -59.923771 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: 3.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -90.267534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.267534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.267534 (E_RNA) where: Base-Base interactions energy: -26.689 where: short stacking energy: -24.810 Base-Backbone interact. energy: 0.570 local terms energy: -64.149134 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: 0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -81.942136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.942136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.942136 (E_RNA) where: Base-Base interactions energy: -28.503 where: short stacking energy: -28.503 Base-Backbone interact. energy: -0.323 local terms energy: -53.115905 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -83.056669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.056669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.056669 (E_RNA) where: Base-Base interactions energy: -26.840 where: short stacking energy: -22.468 Base-Backbone interact. energy: -0.283 local terms energy: -55.934127 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -9.055 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -2.686 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: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -265.965064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.965064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.965064 (E_RNA) where: Base-Base interactions energy: -179.115 where: short stacking energy: -79.049 Base-Backbone interact. energy: -0.622 local terms energy: -86.228085 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -21.329 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -239.435261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.435261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.435261 (E_RNA) where: Base-Base interactions energy: -146.213 where: short stacking energy: -77.923 Base-Backbone interact. energy: -0.044 local terms energy: -93.179037 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -25.000 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: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -206.688797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.688797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.688797 (E_RNA) where: Base-Base interactions energy: -124.627 where: short stacking energy: -57.399 Base-Backbone interact. energy: 0.356 local terms energy: -82.418231 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -17.879 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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -207.592713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.592713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.592713 (E_RNA) where: Base-Base interactions energy: -142.109 where: short stacking energy: -55.605 Base-Backbone interact. energy: -0.888 local terms energy: -64.595445 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -18.761 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: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -182.197629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.197629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.197629 (E_RNA) where: Base-Base interactions energy: -107.562 where: short stacking energy: -54.976 Base-Backbone interact. energy: -0.010 local terms energy: -74.624918 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -7.973 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -121.707615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.707615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.707615 (E_RNA) where: Base-Base interactions energy: -66.325 where: short stacking energy: -34.194 Base-Backbone interact. energy: -0.285 local terms energy: -55.096911 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: 1.333 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: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -98.025451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.025451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.025451 (E_RNA) where: Base-Base interactions energy: -38.083 where: short stacking energy: -22.675 Base-Backbone interact. energy: -0.152 local terms energy: -59.790649 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: 0.234 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: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -114.760829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.760829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.760829 (E_RNA) where: Base-Base interactions energy: -49.110 where: short stacking energy: -20.629 Base-Backbone interact. energy: -0.168 local terms energy: -65.482117 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -2.318 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: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -90.944273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.944273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.944273 (E_RNA) where: Base-Base interactions energy: -37.826 where: short stacking energy: -24.343 Base-Backbone interact. energy: 0.860 local terms energy: -53.977657 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -96.220465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.220465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.220465 (E_RNA) where: Base-Base interactions energy: -29.499 where: short stacking energy: -26.074 Base-Backbone interact. energy: -0.006 local terms energy: -66.715283 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -9.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -270.298928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.298928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.298928 (E_RNA) where: Base-Base interactions energy: -177.480 where: short stacking energy: -71.210 Base-Backbone interact. energy: -0.375 local terms energy: -92.443725 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -244.121640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.121640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.121640 (E_RNA) where: Base-Base interactions energy: -147.937 where: short stacking energy: -72.767 Base-Backbone interact. energy: -0.090 local terms energy: -96.095081 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -26.095 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -226.828075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.828075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.828075 (E_RNA) where: Base-Base interactions energy: -148.787 where: short stacking energy: -49.383 Base-Backbone interact. energy: -1.111 local terms energy: -76.929257 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -13.624 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -207.870395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.870395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.870395 (E_RNA) where: Base-Base interactions energy: -130.791 where: short stacking energy: -61.090 Base-Backbone interact. energy: -0.147 local terms energy: -76.932146 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -20.374 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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -129.419494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.419494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.419494 (E_RNA) where: Base-Base interactions energy: -58.085 where: short stacking energy: -43.398 Base-Backbone interact. energy: -0.003 local terms energy: -71.331860 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -12.367 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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -188.030681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.030681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.030681 (E_RNA) where: Base-Base interactions energy: -106.692 where: short stacking energy: -57.251 Base-Backbone interact. energy: 0.472 local terms energy: -81.811135 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -14.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -105.670553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.670553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.670553 (E_RNA) where: Base-Base interactions energy: -36.751 where: short stacking energy: -27.125 Base-Backbone interact. energy: -0.181 local terms energy: -68.738235 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -3.991 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -99.040216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.040216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.040216 (E_RNA) where: Base-Base interactions energy: -32.469 where: short stacking energy: -27.733 Base-Backbone interact. energy: -0.115 local terms energy: -66.455859 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -5.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -94.277974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.277974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.277974 (E_RNA) where: Base-Base interactions energy: -37.460 where: short stacking energy: -23.628 Base-Backbone interact. energy: -0.593 local terms energy: -56.224462 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: 1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -88.389351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.389351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.389351 (E_RNA) where: Base-Base interactions energy: -41.261 where: short stacking energy: -19.207 Base-Backbone interact. energy: -0.397 local terms energy: -46.731751 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -4.005 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: 0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -267.792260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.792260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.792260 (E_RNA) where: Base-Base interactions energy: -180.475 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.353 local terms energy: -86.963663 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -244.316994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.316994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.316994 (E_RNA) where: Base-Base interactions energy: -151.423 where: short stacking energy: -72.458 Base-Backbone interact. energy: -0.869 local terms energy: -92.025130 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -15.974 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: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -236.702446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.702446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.702446 (E_RNA) where: Base-Base interactions energy: -153.977 where: short stacking energy: -58.139 Base-Backbone interact. energy: -1.351 local terms energy: -81.375122 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -12.855 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: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -213.444105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.444105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.444105 (E_RNA) where: Base-Base interactions energy: -129.518 where: short stacking energy: -68.645 Base-Backbone interact. energy: -0.419 local terms energy: -83.507221 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -124.498595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.498595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.498595 (E_RNA) where: Base-Base interactions energy: -55.862 where: short stacking energy: -31.359 Base-Backbone interact. energy: -0.204 local terms energy: -68.432486 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -177.622349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.622349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.622349 (E_RNA) where: Base-Base interactions energy: -100.727 where: short stacking energy: -50.618 Base-Backbone interact. energy: -0.120 local terms energy: -76.775839 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -92.707786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.707786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.707786 (E_RNA) where: Base-Base interactions energy: -34.550 where: short stacking energy: -22.894 Base-Backbone interact. energy: -0.315 local terms energy: -57.843092 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -95.708715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.708715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.708715 (E_RNA) where: Base-Base interactions energy: -43.294 where: short stacking energy: -26.429 Base-Backbone interact. energy: -0.285 local terms energy: -52.129582 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -82.668690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.668690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.668690 (E_RNA) where: Base-Base interactions energy: -28.259 where: short stacking energy: -27.557 Base-Backbone interact. energy: 0.013 local terms energy: -54.423156 where: bonds (distance) C4'-P energy: -8.953 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -85.221595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.221595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.221595 (E_RNA) where: Base-Base interactions energy: -32.394 where: short stacking energy: -31.980 Base-Backbone interact. energy: -0.281 local terms energy: -52.546410 where: bonds (distance) C4'-P energy: -7.789 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -265.015702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.015702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.015702 (E_RNA) where: Base-Base interactions energy: -175.782 where: short stacking energy: -76.124 Base-Backbone interact. energy: -0.348 local terms energy: -88.885763 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -243.943444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.943444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.943444 (E_RNA) where: Base-Base interactions energy: -156.438 where: short stacking energy: -64.872 Base-Backbone interact. energy: 0.139 local terms energy: -87.644066 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -244.593542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.593542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.593542 (E_RNA) where: Base-Base interactions energy: -167.968 where: short stacking energy: -56.596 Base-Backbone interact. energy: -0.934 local terms energy: -75.691413 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -216.797520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.797520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.797520 (E_RNA) where: Base-Base interactions energy: -131.027 where: short stacking energy: -56.971 Base-Backbone interact. energy: 0.036 local terms energy: -85.806823 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -18.294 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: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -174.978601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.978601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.978601 (E_RNA) where: Base-Base interactions energy: -106.452 where: short stacking energy: -54.445 Base-Backbone interact. energy: -0.065 local terms energy: -68.461401 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -8.509 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: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -97.983136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.983136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.983136 (E_RNA) where: Base-Base interactions energy: -32.948 where: short stacking energy: -30.030 Base-Backbone interact. energy: -0.192 local terms energy: -64.843199 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -95.007324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.007324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.007324 (E_RNA) where: Base-Base interactions energy: -39.337 where: short stacking energy: -30.065 Base-Backbone interact. energy: -0.142 local terms energy: -55.528029 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -3.524 tors. eta vs tors. theta energy: -0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -97.078793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.078793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.078793 (E_RNA) where: Base-Base interactions energy: -42.433 where: short stacking energy: -24.551 Base-Backbone interact. energy: -0.185 local terms energy: -54.460228 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: 0.342 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: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -106.198801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.198801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.198801 (E_RNA) where: Base-Base interactions energy: -53.335 where: short stacking energy: -25.217 Base-Backbone interact. energy: -0.331 local terms energy: -52.532836 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -3.179 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -84.671878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.671878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.671878 (E_RNA) where: Base-Base interactions energy: -33.060 where: short stacking energy: -30.892 Base-Backbone interact. energy: 1.578 local terms energy: -53.189831 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: 0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -269.024526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.024526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.024526 (E_RNA) where: Base-Base interactions energy: -181.197 where: short stacking energy: -75.862 Base-Backbone interact. energy: -0.259 local terms energy: -87.568221 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -21.870 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -223.356863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.356863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.356863 (E_RNA) where: Base-Base interactions energy: -147.341 where: short stacking energy: -52.563 Base-Backbone interact. energy: -0.652 local terms energy: -75.364312 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -12.824 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: 369 Temperature: 1.000000 Total energy: -246.953899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.953899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.953899 (E_RNA) where: Base-Base interactions energy: -160.283 where: short stacking energy: -72.576 Base-Backbone interact. energy: -0.025 local terms energy: -86.646660 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -164.585654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.585654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.585654 (E_RNA) where: Base-Base interactions energy: -91.923 where: short stacking energy: -44.918 Base-Backbone interact. energy: -0.968 local terms energy: -71.695020 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -8.821 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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -207.397147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.397147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.397147 (E_RNA) where: Base-Base interactions energy: -123.573 where: short stacking energy: -63.637 Base-Backbone interact. energy: -0.042 local terms energy: -83.782643 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -22.781 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -109.049079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.049079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.049079 (E_RNA) where: Base-Base interactions energy: -34.618 where: short stacking energy: -32.430 Base-Backbone interact. energy: -0.454 local terms energy: -73.977144 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -102.034103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.034103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.034103 (E_RNA) where: Base-Base interactions energy: -43.003 where: short stacking energy: -34.038 Base-Backbone interact. energy: -0.564 local terms energy: -58.466812 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -89.186353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.186353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.186353 (E_RNA) where: Base-Base interactions energy: -27.397 where: short stacking energy: -24.088 Base-Backbone interact. energy: -0.196 local terms energy: -61.593261 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -8.018 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: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -83.336642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.336642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.336642 (E_RNA) where: Base-Base interactions energy: -33.053 where: short stacking energy: -18.612 Base-Backbone interact. energy: -0.179 local terms energy: -50.104559 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -87.126917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.126917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.126917 (E_RNA) where: Base-Base interactions energy: -26.103 where: short stacking energy: -23.379 Base-Backbone interact. energy: -0.192 local terms energy: -60.831308 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -10.189 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -272.841303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.841303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.841303 (E_RNA) where: Base-Base interactions energy: -185.582 where: short stacking energy: -81.593 Base-Backbone interact. energy: -0.694 local terms energy: -86.565148 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -241.291425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.291425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.291425 (E_RNA) where: Base-Base interactions energy: -157.151 where: short stacking energy: -60.728 Base-Backbone interact. energy: -0.601 local terms energy: -83.538970 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -20.229 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: 370 Temperature: 1.000000 Total energy: -232.011867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.011867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.011867 (E_RNA) where: Base-Base interactions energy: -139.726 where: short stacking energy: -74.891 Base-Backbone interact. energy: -0.023 local terms energy: -92.262927 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -172.682204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.682204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.682204 (E_RNA) where: Base-Base interactions energy: -92.883 where: short stacking energy: -40.152 Base-Backbone interact. energy: -0.914 local terms energy: -78.885828 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -14.804 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: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -198.355076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.355076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.355076 (E_RNA) where: Base-Base interactions energy: -116.273 where: short stacking energy: -55.659 Base-Backbone interact. energy: -0.693 local terms energy: -81.388995 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -100.399429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.399429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.399429 (E_RNA) where: Base-Base interactions energy: -47.508 where: short stacking energy: -40.655 Base-Backbone interact. energy: -0.247 local terms energy: -52.644345 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -8.387 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -93.731889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.731889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.731889 (E_RNA) where: Base-Base interactions energy: -41.696 where: short stacking energy: -32.698 Base-Backbone interact. energy: 1.860 local terms energy: -53.895484 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -3.772 tors. eta vs tors. theta energy: -7.118 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: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -109.914666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.914666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.914666 (E_RNA) where: Base-Base interactions energy: -45.721 where: short stacking energy: -32.850 Base-Backbone interact. energy: 1.627 local terms energy: -65.820542 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -7.555 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: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -79.804321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.804321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.804321 (E_RNA) where: Base-Base interactions energy: -24.394 where: short stacking energy: -17.247 Base-Backbone interact. energy: -0.226 local terms energy: -55.184201 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: 2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -85.617819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.617819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.617819 (E_RNA) where: Base-Base interactions energy: -38.738 where: short stacking energy: -29.484 Base-Backbone interact. energy: -0.100 local terms energy: -46.779088 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -9.599 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -263.256189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.256189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.256189 (E_RNA) where: Base-Base interactions energy: -173.611 where: short stacking energy: -78.316 Base-Backbone interact. energy: -0.542 local terms energy: -89.103610 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -20.671 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: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -242.181175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.181175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.181175 (E_RNA) where: Base-Base interactions energy: -157.631 where: short stacking energy: -77.202 Base-Backbone interact. energy: -0.028 local terms energy: -84.522570 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -222.092800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.092800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.092800 (E_RNA) where: Base-Base interactions energy: -139.700 where: short stacking energy: -74.025 Base-Backbone interact. energy: -0.011 local terms energy: -82.382263 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -230.748731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.748731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.748731 (E_RNA) where: Base-Base interactions energy: -153.733 where: short stacking energy: -67.780 Base-Backbone interact. energy: -0.532 local terms energy: -76.483143 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -177.523012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.523012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.523012 (E_RNA) where: Base-Base interactions energy: -107.836 where: short stacking energy: -52.826 Base-Backbone interact. energy: 0.672 local terms energy: -70.359173 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -11.720 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -99.224081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.224081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.224081 (E_RNA) where: Base-Base interactions energy: -58.550 where: short stacking energy: -38.452 Base-Backbone interact. energy: -0.157 local terms energy: -40.517038 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -10.603 flat angles C4'-P-C4' energy: -8.121 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -119.249995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.249995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.249995 (E_RNA) where: Base-Base interactions energy: -61.016 where: short stacking energy: -27.861 Base-Backbone interact. energy: -0.145 local terms energy: -58.089547 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -0.123 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: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -107.102753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.102753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.102753 (E_RNA) where: Base-Base interactions energy: -54.650 where: short stacking energy: -36.144 Base-Backbone interact. energy: -0.130 local terms energy: -52.322809 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -2.476 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -89.358351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.358351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.358351 (E_RNA) where: Base-Base interactions energy: -41.349 where: short stacking energy: -34.298 Base-Backbone interact. energy: -0.050 local terms energy: -47.959944 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: 0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -90.175623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.175623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.175623 (E_RNA) where: Base-Base interactions energy: -34.186 where: short stacking energy: -23.785 Base-Backbone interact. energy: -0.584 local terms energy: -55.404653 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -268.601099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.601099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.601099 (E_RNA) where: Base-Base interactions energy: -181.832 where: short stacking energy: -78.393 Base-Backbone interact. energy: -1.498 local terms energy: -85.271620 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -233.569862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.569862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.569862 (E_RNA) where: Base-Base interactions energy: -145.849 where: short stacking energy: -73.026 Base-Backbone interact. energy: -0.243 local terms energy: -87.477927 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -231.600844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.600844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.600844 (E_RNA) where: Base-Base interactions energy: -144.423 where: short stacking energy: -71.128 Base-Backbone interact. energy: -0.092 local terms energy: -87.086180 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -224.557424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.557424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.557424 (E_RNA) where: Base-Base interactions energy: -134.305 where: short stacking energy: -68.151 Base-Backbone interact. energy: -0.020 local terms energy: -90.232917 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -20.206 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: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -173.204589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.204589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.204589 (E_RNA) where: Base-Base interactions energy: -98.366 where: short stacking energy: -51.659 Base-Backbone interact. energy: 0.139 local terms energy: -74.978022 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -13.114 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: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -120.372938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.372938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.372938 (E_RNA) where: Base-Base interactions energy: -55.671 where: short stacking energy: -38.560 Base-Backbone interact. energy: -0.077 local terms energy: -64.625267 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -8.706 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: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -110.027575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.027575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.027575 (E_RNA) where: Base-Base interactions energy: -43.579 where: short stacking energy: -31.389 Base-Backbone interact. energy: 2.501 local terms energy: -68.949678 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -7.397 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: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -123.116118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.116118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.116118 (E_RNA) where: Base-Base interactions energy: -60.843 where: short stacking energy: -28.975 Base-Backbone interact. energy: -0.673 local terms energy: -61.599570 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -1.249 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -94.089718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.089718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.089718 (E_RNA) where: Base-Base interactions energy: -34.687 where: short stacking energy: -34.687 Base-Backbone interact. energy: -0.220 local terms energy: -59.183183 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -5.807 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: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -86.479700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.479700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.479700 (E_RNA) where: Base-Base interactions energy: -33.590 where: short stacking energy: -25.034 Base-Backbone interact. energy: -0.470 local terms energy: -52.420146 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -10.673 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: 0.612 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: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -270.961590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.961590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.961590 (E_RNA) where: Base-Base interactions energy: -179.218 where: short stacking energy: -74.187 Base-Backbone interact. energy: -0.648 local terms energy: -91.096109 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -223.760451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.760451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.760451 (E_RNA) where: Base-Base interactions energy: -140.554 where: short stacking energy: -70.980 Base-Backbone interact. energy: -0.094 local terms energy: -83.112293 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -239.778692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.778692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.778692 (E_RNA) where: Base-Base interactions energy: -142.919 where: short stacking energy: -70.873 Base-Backbone interact. energy: -0.050 local terms energy: -96.810147 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -179.825116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.825116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.825116 (E_RNA) where: Base-Base interactions energy: -113.166 where: short stacking energy: -49.236 Base-Backbone interact. energy: -0.941 local terms energy: -65.718366 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: 0.993 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -197.091063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.091063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.091063 (E_RNA) where: Base-Base interactions energy: -111.742 where: short stacking energy: -53.956 Base-Backbone interact. energy: -0.026 local terms energy: -85.322943 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -20.936 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: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -132.368069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.368069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.368069 (E_RNA) where: Base-Base interactions energy: -68.973 where: short stacking energy: -42.226 Base-Backbone interact. energy: -1.357 local terms energy: -62.037189 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -96.966147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.966147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.966147 (E_RNA) where: Base-Base interactions energy: -30.292 where: short stacking energy: -29.619 Base-Backbone interact. energy: -0.746 local terms energy: -65.928569 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -7.330 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: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -104.532499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.532499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.532499 (E_RNA) where: Base-Base interactions energy: -32.798 where: short stacking energy: -29.628 Base-Backbone interact. energy: -0.130 local terms energy: -71.604370 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -11.197 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: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -81.598440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.598440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.598440 (E_RNA) where: Base-Base interactions energy: -24.764 where: short stacking energy: -21.517 Base-Backbone interact. energy: 0.214 local terms energy: -57.048693 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -4.228 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -86.059690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.059690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.059690 (E_RNA) where: Base-Base interactions energy: -26.632 where: short stacking energy: -21.990 Base-Backbone interact. energy: -0.197 local terms energy: -59.230782 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -261.395544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.395544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.395544 (E_RNA) where: Base-Base interactions energy: -179.947 where: short stacking energy: -72.983 Base-Backbone interact. energy: -0.173 local terms energy: -81.274924 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -10.059 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -233.145349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.145349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.145349 (E_RNA) where: Base-Base interactions energy: -141.933 where: short stacking energy: -76.733 Base-Backbone interact. energy: -0.657 local terms energy: -90.555152 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -14.623 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: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -241.016618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.016618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.016618 (E_RNA) where: Base-Base interactions energy: -152.620 where: short stacking energy: -76.184 Base-Backbone interact. energy: -0.003 local terms energy: -88.392985 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -22.449 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -178.693177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.693177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.693177 (E_RNA) where: Base-Base interactions energy: -104.740 where: short stacking energy: -51.980 Base-Backbone interact. energy: 0.674 local terms energy: -74.627526 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -201.789899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.789899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.789899 (E_RNA) where: Base-Base interactions energy: -126.163 where: short stacking energy: -57.366 Base-Backbone interact. energy: -0.162 local terms energy: -75.464617 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -15.251 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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -151.573626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.573626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.573626 (E_RNA) where: Base-Base interactions energy: -82.419 where: short stacking energy: -54.290 Base-Backbone interact. energy: 0.156 local terms energy: -69.310242 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -102.645708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.645708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.645708 (E_RNA) where: Base-Base interactions energy: -46.647 where: short stacking energy: -28.511 Base-Backbone interact. energy: -0.224 local terms energy: -55.775376 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -2.887 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: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -93.758537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.758537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.758537 (E_RNA) where: Base-Base interactions energy: -39.200 where: short stacking energy: -24.638 Base-Backbone interact. energy: 0.073 local terms energy: -54.631331 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -2.516 tors. eta vs tors. theta energy: -3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -92.043932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.043932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.043932 (E_RNA) where: Base-Base interactions energy: -40.972 where: short stacking energy: -32.725 Base-Backbone interact. energy: -0.521 local terms energy: -50.551150 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -10.597 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -107.001675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.001675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.001675 (E_RNA) where: Base-Base interactions energy: -49.603 where: short stacking energy: -30.617 Base-Backbone interact. energy: -0.221 local terms energy: -57.178305 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: 3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -267.948690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.948690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.948690 (E_RNA) where: Base-Base interactions energy: -176.992 where: short stacking energy: -76.620 Base-Backbone interact. energy: 1.152 local terms energy: -92.108399 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -248.249260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.249260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.249260 (E_RNA) where: Base-Base interactions energy: -160.500 where: short stacking energy: -75.021 Base-Backbone interact. energy: -0.012 local terms energy: -87.736478 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -225.354567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.354567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.354567 (E_RNA) where: Base-Base interactions energy: -144.764 where: short stacking energy: -55.181 Base-Backbone interact. energy: -0.839 local terms energy: -79.751153 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -13.207 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: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -214.457414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.457414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.457414 (E_RNA) where: Base-Base interactions energy: -129.710 where: short stacking energy: -65.284 Base-Backbone interact. energy: -0.242 local terms energy: -84.505470 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -163.013302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.013302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.013302 (E_RNA) where: Base-Base interactions energy: -85.097 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.196 local terms energy: -77.720019 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -17.102 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: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -120.046246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.046246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.046246 (E_RNA) where: Base-Base interactions energy: -51.921 where: short stacking energy: -29.332 Base-Backbone interact. energy: -0.183 local terms energy: -67.942453 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -5.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -122.168315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.168315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.168315 (E_RNA) where: Base-Base interactions energy: -61.605 where: short stacking energy: -29.928 Base-Backbone interact. energy: -0.939 local terms energy: -59.624252 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -88.983806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.983806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.983806 (E_RNA) where: Base-Base interactions energy: -32.342 where: short stacking energy: -29.666 Base-Backbone interact. energy: -1.361 local terms energy: -55.281112 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: 1.006 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: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -91.497465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.497465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.497465 (E_RNA) where: Base-Base interactions energy: -49.682 where: short stacking energy: -36.676 Base-Backbone interact. energy: -0.253 local terms energy: -41.562952 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -6.346 flat angles P-C4'-P energy: -2.137 tors. eta vs tors. theta energy: -0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -91.095202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.095202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.095202 (E_RNA) where: Base-Base interactions energy: -46.802 where: short stacking energy: -26.516 Base-Backbone interact. energy: -0.180 local terms energy: -44.113118 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -9.494 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: 3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -275.547146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.547146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.547146 (E_RNA) where: Base-Base interactions energy: -186.705 where: short stacking energy: -77.697 Base-Backbone interact. energy: -0.403 local terms energy: -88.438739 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -21.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -254.753483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.753483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.753483 (E_RNA) where: Base-Base interactions energy: -167.114 where: short stacking energy: -77.942 Base-Backbone interact. energy: -0.892 local terms energy: -86.747445 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -230.999417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.999417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.999417 (E_RNA) where: Base-Base interactions energy: -145.241 where: short stacking energy: -55.640 Base-Backbone interact. energy: -0.265 local terms energy: -85.493441 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -219.158894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.158894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.158894 (E_RNA) where: Base-Base interactions energy: -134.582 where: short stacking energy: -63.429 Base-Backbone interact. energy: -1.188 local terms energy: -83.389253 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -22.495 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: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -171.178004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.178004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.178004 (E_RNA) where: Base-Base interactions energy: -100.073 where: short stacking energy: -56.874 Base-Backbone interact. energy: -0.478 local terms energy: -70.627702 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -109.537069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.537069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.537069 (E_RNA) where: Base-Base interactions energy: -52.012 where: short stacking energy: -33.978 Base-Backbone interact. energy: -0.115 local terms energy: -57.410712 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -9.865 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -97.933370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.933370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.933370 (E_RNA) where: Base-Base interactions energy: -47.301 where: short stacking energy: -27.023 Base-Backbone interact. energy: -0.271 local terms energy: -50.361049 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -99.843385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.843385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.843385 (E_RNA) where: Base-Base interactions energy: -40.764 where: short stacking energy: -35.162 Base-Backbone interact. energy: -0.407 local terms energy: -58.671933 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -84.703369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.703369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.703369 (E_RNA) where: Base-Base interactions energy: -32.429 where: short stacking energy: -32.429 Base-Backbone interact. energy: -0.233 local terms energy: -52.041896 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -7.904 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -89.171175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.171175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.171175 (E_RNA) where: Base-Base interactions energy: -34.571 where: short stacking energy: -18.597 Base-Backbone interact. energy: -0.418 local terms energy: -54.182625 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -0.571 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: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -265.370095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.370095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.370095 (E_RNA) where: Base-Base interactions energy: -176.213 where: short stacking energy: -74.377 Base-Backbone interact. energy: -1.797 local terms energy: -87.360491 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -249.612031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.612031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.612031 (E_RNA) where: Base-Base interactions energy: -163.064 where: short stacking energy: -83.706 Base-Backbone interact. energy: -0.053 local terms energy: -86.494802 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -223.186097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.186097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.186097 (E_RNA) where: Base-Base interactions energy: -142.428 where: short stacking energy: -69.210 Base-Backbone interact. energy: -0.323 local terms energy: -80.434365 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -18.223 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: 377 Temperature: 1.050000 Total energy: -219.975905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.975905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.975905 (E_RNA) where: Base-Base interactions energy: -133.862 where: short stacking energy: -61.318 Base-Backbone interact. energy: -0.108 local terms energy: -86.005934 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -164.715133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.715133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.715133 (E_RNA) where: Base-Base interactions energy: -88.853 where: short stacking energy: -53.983 Base-Backbone interact. energy: 0.604 local terms energy: -76.466166 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -10.442 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: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -122.985952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.985952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.985952 (E_RNA) where: Base-Base interactions energy: -58.311 where: short stacking energy: -44.384 Base-Backbone interact. energy: -0.363 local terms energy: -64.312183 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -99.532154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.532154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.532154 (E_RNA) where: Base-Base interactions energy: -33.886 where: short stacking energy: -33.886 Base-Backbone interact. energy: -0.353 local terms energy: -65.293333 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -91.033737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.033737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.033737 (E_RNA) where: Base-Base interactions energy: -32.294 where: short stacking energy: -27.548 Base-Backbone interact. energy: -0.332 local terms energy: -58.407468 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -1.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -82.482523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.482523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.482523 (E_RNA) where: Base-Base interactions energy: -18.732 where: short stacking energy: -18.732 Base-Backbone interact. energy: 0.903 local terms energy: -64.653248 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -1.036 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: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -85.608612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.608612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.608612 (E_RNA) where: Base-Base interactions energy: -25.577 where: short stacking energy: -19.934 Base-Backbone interact. energy: -0.206 local terms energy: -59.825902 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: 0.592 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: 378 Temperature: 0.900000 Total energy: -248.267862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.267862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.267862 (E_RNA) where: Base-Base interactions energy: -154.098 where: short stacking energy: -72.944 Base-Backbone interact. energy: -0.107 local terms energy: -94.062358 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -26.094 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: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -261.616598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.616598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.616598 (E_RNA) where: Base-Base interactions energy: -174.345 where: short stacking energy: -75.241 Base-Backbone interact. energy: -0.548 local terms energy: -86.724280 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -226.950169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.950169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.950169 (E_RNA) where: Base-Base interactions energy: -149.756 where: short stacking energy: -49.305 Base-Backbone interact. energy: -0.653 local terms energy: -76.541210 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -13.721 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: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -222.515318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.515318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.515318 (E_RNA) where: Base-Base interactions energy: -150.882 where: short stacking energy: -67.965 Base-Backbone interact. energy: -0.519 local terms energy: -71.114320 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -16.958 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: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -130.029790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.029790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.029790 (E_RNA) where: Base-Base interactions energy: -53.641 where: short stacking energy: -34.428 Base-Backbone interact. energy: -1.118 local terms energy: -75.269992 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -5.855 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: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -110.454403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.454403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.454403 (E_RNA) where: Base-Base interactions energy: -46.784 where: short stacking energy: -28.625 Base-Backbone interact. energy: 1.487 local terms energy: -65.157373 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -6.977 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: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -94.313530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.313530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.313530 (E_RNA) where: Base-Base interactions energy: -39.726 where: short stacking energy: -39.726 Base-Backbone interact. energy: -0.012 local terms energy: -54.575640 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -10.005 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -3.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -121.591900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.591900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.591900 (E_RNA) where: Base-Base interactions energy: -61.023 where: short stacking energy: -26.908 Base-Backbone interact. energy: -0.445 local terms energy: -60.123579 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -92.921726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.921726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.921726 (E_RNA) where: Base-Base interactions energy: -37.433 where: short stacking energy: -37.433 Base-Backbone interact. energy: 0.022 local terms energy: -55.510127 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -9.963 flat angles P-C4'-P energy: -3.177 tors. eta vs tors. theta energy: -7.465 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: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -94.693644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.693644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.693644 (E_RNA) where: Base-Base interactions energy: -29.301 where: short stacking energy: -29.301 Base-Backbone interact. energy: 0.180 local terms energy: -65.572474 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -2.260 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: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -241.898174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.898174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.898174 (E_RNA) where: Base-Base interactions energy: -152.355 where: short stacking energy: -71.408 Base-Backbone interact. energy: -0.000 local terms energy: -89.542963 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -14.748 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: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -235.062079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.062079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.062079 (E_RNA) where: Base-Base interactions energy: -156.009 where: short stacking energy: -55.698 Base-Backbone interact. energy: -0.297 local terms energy: -78.756503 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -252.447580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.447580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.447580 (E_RNA) where: Base-Base interactions energy: -166.872 where: short stacking energy: -68.488 Base-Backbone interact. energy: -0.936 local terms energy: -84.639176 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -222.704655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.704655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.704655 (E_RNA) where: Base-Base interactions energy: -140.414 where: short stacking energy: -65.527 Base-Backbone interact. energy: -0.103 local terms energy: -82.188104 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -130.000266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.000266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.000266 (E_RNA) where: Base-Base interactions energy: -66.380 where: short stacking energy: -35.849 Base-Backbone interact. energy: -0.073 local terms energy: -63.547109 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -120.032489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.032489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.032489 (E_RNA) where: Base-Base interactions energy: -56.243 where: short stacking energy: -37.704 Base-Backbone interact. energy: -0.800 local terms energy: -62.989686 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -89.876825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.876825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.876825 (E_RNA) where: Base-Base interactions energy: -29.231 where: short stacking energy: -24.174 Base-Backbone interact. energy: 0.006 local terms energy: -60.651735 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: 3.063 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: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -89.597769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.597769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.597769 (E_RNA) where: Base-Base interactions energy: -29.930 where: short stacking energy: -21.837 Base-Backbone interact. energy: -0.189 local terms energy: -59.478358 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -2.119 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: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -92.134357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.134357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.134357 (E_RNA) where: Base-Base interactions energy: -32.278 where: short stacking energy: -20.810 Base-Backbone interact. energy: -0.188 local terms energy: -59.669013 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -95.949173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.949173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.949173 (E_RNA) where: Base-Base interactions energy: -44.977 where: short stacking energy: -31.795 Base-Backbone interact. energy: -0.831 local terms energy: -50.141154 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: 0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -241.198506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.198506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.198506 (E_RNA) where: Base-Base interactions energy: -161.188 where: short stacking energy: -60.701 Base-Backbone interact. energy: 0.173 local terms energy: -80.183281 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -11.389 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -19.657 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: 380 Temperature: 0.950000 Total energy: -238.875015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.875015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.875015 (E_RNA) where: Base-Base interactions energy: -151.187 where: short stacking energy: -79.683 Base-Backbone interact. energy: -0.139 local terms energy: -87.549210 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -259.968432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.968432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.968432 (E_RNA) where: Base-Base interactions energy: -179.888 where: short stacking energy: -78.856 Base-Backbone interact. energy: -0.285 local terms energy: -79.795893 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -219.337659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.337659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.337659 (E_RNA) where: Base-Base interactions energy: -141.913 where: short stacking energy: -66.529 Base-Backbone interact. energy: 0.605 local terms energy: -78.029742 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -21.521 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -116.842723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.842723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.842723 (E_RNA) where: Base-Base interactions energy: -53.699 where: short stacking energy: -33.638 Base-Backbone interact. energy: -0.166 local terms energy: -62.977455 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -8.595 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: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -123.721693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.721693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.721693 (E_RNA) where: Base-Base interactions energy: -58.514 where: short stacking energy: -45.009 Base-Backbone interact. energy: -0.127 local terms energy: -65.081308 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -104.351229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.351229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.351229 (E_RNA) where: Base-Base interactions energy: -42.314 where: short stacking energy: -39.811 Base-Backbone interact. energy: -0.109 local terms energy: -61.928243 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -96.342038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.342038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.342038 (E_RNA) where: Base-Base interactions energy: -38.661 where: short stacking energy: -38.661 Base-Backbone interact. energy: -0.034 local terms energy: -57.647452 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -77.241239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.241239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.241239 (E_RNA) where: Base-Base interactions energy: -30.597 where: short stacking energy: -24.016 Base-Backbone interact. energy: -0.136 local terms energy: -46.508183 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -1.842 tors. eta vs tors. theta energy: -2.041 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: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -77.381083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.381083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.381083 (E_RNA) where: Base-Base interactions energy: -13.808 where: short stacking energy: -10.421 Base-Backbone interact. energy: -0.363 local terms energy: -63.210276 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: 3.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -231.056446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.056446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.056446 (E_RNA) where: Base-Base interactions energy: -152.164 where: short stacking energy: -56.127 Base-Backbone interact. energy: -0.240 local terms energy: -78.653253 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -16.654 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: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -268.520107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.520107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.520107 (E_RNA) where: Base-Base interactions energy: -175.746 where: short stacking energy: -76.660 Base-Backbone interact. energy: -0.654 local terms energy: -92.120461 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -238.709133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.709133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.709133 (E_RNA) where: Base-Base interactions energy: -150.339 where: short stacking energy: -72.439 Base-Backbone interact. energy: -0.100 local terms energy: -88.270278 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -21.513 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: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -226.165799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.165799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.165799 (E_RNA) where: Base-Base interactions energy: -147.842 where: short stacking energy: -65.104 Base-Backbone interact. energy: -0.404 local terms energy: -77.919153 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -124.140950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.140950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.140950 (E_RNA) where: Base-Base interactions energy: -65.965 where: short stacking energy: -28.586 Base-Backbone interact. energy: 0.513 local terms energy: -58.689228 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -110.491267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.491267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.491267 (E_RNA) where: Base-Base interactions energy: -47.455 where: short stacking energy: -30.636 Base-Backbone interact. energy: 0.004 local terms energy: -63.040594 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -103.903086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.903086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.903086 (E_RNA) where: Base-Base interactions energy: -37.666 where: short stacking energy: -37.514 Base-Backbone interact. energy: -0.040 local terms energy: -66.197618 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -9.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -93.121521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.121521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.121521 (E_RNA) where: Base-Base interactions energy: -29.315 where: short stacking energy: -21.720 Base-Backbone interact. energy: -0.578 local terms energy: -63.228088 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -2.096 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: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -87.470310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.470310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.470310 (E_RNA) where: Base-Base interactions energy: -28.870 where: short stacking energy: -19.516 Base-Backbone interact. energy: -0.348 local terms energy: -58.252411 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -9.742 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: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -91.873750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.873750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.873750 (E_RNA) where: Base-Base interactions energy: -40.082 where: short stacking energy: -39.477 Base-Backbone interact. energy: -0.191 local terms energy: -51.601076 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -10.560 flat angles P-C4'-P energy: -5.179 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: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -268.679656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.679656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.679656 (E_RNA) where: Base-Base interactions energy: -178.050 where: short stacking energy: -71.401 Base-Backbone interact. energy: -0.932 local terms energy: -89.698111 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -14.801 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: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -232.391174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.391174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.391174 (E_RNA) where: Base-Base interactions energy: -151.093 where: short stacking energy: -60.043 Base-Backbone interact. energy: 0.333 local terms energy: -81.631134 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -221.620332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.620332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.620332 (E_RNA) where: Base-Base interactions energy: -137.134 where: short stacking energy: -66.580 Base-Backbone interact. energy: 0.015 local terms energy: -84.501578 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -18.258 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: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -239.807623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.807623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.807623 (E_RNA) where: Base-Base interactions energy: -152.265 where: short stacking energy: -82.507 Base-Backbone interact. energy: -0.003 local terms energy: -87.540250 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -11.142 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: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -119.287297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.287297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.287297 (E_RNA) where: Base-Base interactions energy: -55.334 where: short stacking energy: -55.334 Base-Backbone interact. energy: -0.161 local terms energy: -63.792186 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -103.102767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.102767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.102767 (E_RNA) where: Base-Base interactions energy: -37.543 where: short stacking energy: -37.276 Base-Backbone interact. energy: -0.249 local terms energy: -65.310332 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -5.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -113.715075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.715075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.715075 (E_RNA) where: Base-Base interactions energy: -54.082 where: short stacking energy: -38.805 Base-Backbone interact. energy: -0.012 local terms energy: -59.621076 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -88.561672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.561672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.561672 (E_RNA) where: Base-Base interactions energy: -38.172 where: short stacking energy: -37.647 Base-Backbone interact. energy: -0.172 local terms energy: -50.218141 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -10.338 flat angles C4'-P-C4' energy: -10.145 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -86.289733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.289733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.289733 (E_RNA) where: Base-Base interactions energy: -36.653 where: short stacking energy: -33.822 Base-Backbone interact. energy: -0.180 local terms energy: -49.456744 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: 0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -77.761712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.761712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.761712 (E_RNA) where: Base-Base interactions energy: -25.797 where: short stacking energy: -25.217 Base-Backbone interact. energy: -0.089 local terms energy: -51.875616 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -262.119264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.119264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.119264 (E_RNA) where: Base-Base interactions energy: -173.039 where: short stacking energy: -72.151 Base-Backbone interact. energy: -0.238 local terms energy: -88.841774 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -17.864 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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -243.029088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.029088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.029088 (E_RNA) where: Base-Base interactions energy: -154.447 where: short stacking energy: -67.623 Base-Backbone interact. energy: -0.376 local terms energy: -88.205190 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -24.087 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: -225.054183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.054183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.054183 (E_RNA) where: Base-Base interactions energy: -142.698 where: short stacking energy: -61.523 Base-Backbone interact. energy: -0.470 local terms energy: -81.886220 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -229.765967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.765967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.765967 (E_RNA) where: Base-Base interactions energy: -146.374 where: short stacking energy: -71.385 Base-Backbone interact. energy: 1.697 local terms energy: -85.088340 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -130.245072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.245072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.245072 (E_RNA) where: Base-Base interactions energy: -60.166 where: short stacking energy: -42.016 Base-Backbone interact. energy: -0.170 local terms energy: -69.909105 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -14.133 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: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -103.675446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.675446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.675446 (E_RNA) where: Base-Base interactions energy: -40.973 where: short stacking energy: -38.627 Base-Backbone interact. energy: -1.414 local terms energy: -61.289256 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -99.613820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.613820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.613820 (E_RNA) where: Base-Base interactions energy: -30.308 where: short stacking energy: -27.744 Base-Backbone interact. energy: -0.124 local terms energy: -69.182284 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -93.169205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.169205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.169205 (E_RNA) where: Base-Base interactions energy: -29.624 where: short stacking energy: -27.081 Base-Backbone interact. energy: 0.784 local terms energy: -64.329055 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -0.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -94.388473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.388473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.388473 (E_RNA) where: Base-Base interactions energy: -38.753 where: short stacking energy: -33.459 Base-Backbone interact. energy: -0.091 local terms energy: -55.544268 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -1.980 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -81.520035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.520035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.520035 (E_RNA) where: Base-Base interactions energy: -29.888 where: short stacking energy: -29.083 Base-Backbone interact. energy: -0.306 local terms energy: -51.326124 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -2.847 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -250.535265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.535265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.535265 (E_RNA) where: Base-Base interactions energy: -157.715 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.097 local terms energy: -92.723224 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -263.017444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.017444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.017444 (E_RNA) where: Base-Base interactions energy: -174.412 where: short stacking energy: -60.968 Base-Backbone interact. energy: -0.309 local terms energy: -88.296499 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -18.450 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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -245.130509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.130509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.130509 (E_RNA) where: Base-Base interactions energy: -152.334 where: short stacking energy: -76.357 Base-Backbone interact. energy: -2.728 local terms energy: -90.068400 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -204.161949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.161949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.161949 (E_RNA) where: Base-Base interactions energy: -129.691 where: short stacking energy: -50.058 Base-Backbone interact. energy: -0.419 local terms energy: -74.051919 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -10.225 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: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -123.079186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.079186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.079186 (E_RNA) where: Base-Base interactions energy: -53.612 where: short stacking energy: -40.713 Base-Backbone interact. energy: -0.203 local terms energy: -69.264246 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -116.236356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.236356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.236356 (E_RNA) where: Base-Base interactions energy: -56.354 where: short stacking energy: -35.750 Base-Backbone interact. energy: -0.075 local terms energy: -59.808041 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -3.535 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -89.457725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.457725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.457725 (E_RNA) where: Base-Base interactions energy: -30.771 where: short stacking energy: -24.517 Base-Backbone interact. energy: -0.484 local terms energy: -58.203399 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -99.194753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.194753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.194753 (E_RNA) where: Base-Base interactions energy: -31.282 where: short stacking energy: -26.044 Base-Backbone interact. energy: -0.038 local terms energy: -67.874645 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -5.993 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: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -91.284567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.284567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.284567 (E_RNA) where: Base-Base interactions energy: -20.868 where: short stacking energy: -20.868 Base-Backbone interact. energy: -0.056 local terms energy: -70.360492 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -91.428581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.428581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.428581 (E_RNA) where: Base-Base interactions energy: -25.186 where: short stacking energy: -23.246 Base-Backbone interact. energy: -0.292 local terms energy: -65.950307 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -243.829096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.829096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.829096 (E_RNA) where: Base-Base interactions energy: -163.521 where: short stacking energy: -74.466 Base-Backbone interact. energy: -0.273 local terms energy: -80.034894 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -260.417661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.417661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.417661 (E_RNA) where: Base-Base interactions energy: -169.976 where: short stacking energy: -79.556 Base-Backbone interact. energy: -0.355 local terms energy: -90.086376 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -24.062 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: 385 Temperature: 1.000000 Total energy: -241.991884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.991884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.991884 (E_RNA) where: Base-Base interactions energy: -153.681 where: short stacking energy: -70.251 Base-Backbone interact. energy: -0.032 local terms energy: -88.279421 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -226.547744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.547744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.547744 (E_RNA) where: Base-Base interactions energy: -142.431 where: short stacking energy: -69.987 Base-Backbone interact. energy: -0.078 local terms energy: -84.039579 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -123.437192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.437192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.437192 (E_RNA) where: Base-Base interactions energy: -68.872 where: short stacking energy: -42.126 Base-Backbone interact. energy: -0.486 local terms energy: -54.079077 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -122.102418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.102418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.102418 (E_RNA) where: Base-Base interactions energy: -54.013 where: short stacking energy: -40.678 Base-Backbone interact. energy: -0.200 local terms energy: -67.888896 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -101.713803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.713803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.713803 (E_RNA) where: Base-Base interactions energy: -49.290 where: short stacking energy: -25.750 Base-Backbone interact. energy: -0.323 local terms energy: -52.100901 where: bonds (distance) C4'-P energy: -8.667 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -100.748699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.748699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.748699 (E_RNA) where: Base-Base interactions energy: -34.278 where: short stacking energy: -34.278 Base-Backbone interact. energy: -0.097 local terms energy: -66.373694 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -8.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -97.628522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.628522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.628522 (E_RNA) where: Base-Base interactions energy: -38.145 where: short stacking energy: -34.412 Base-Backbone interact. energy: -0.030 local terms energy: -59.453145 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -9.980 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: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -86.868424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.868424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.868424 (E_RNA) where: Base-Base interactions energy: -48.871 where: short stacking energy: -33.660 Base-Backbone interact. energy: 0.857 local terms energy: -38.854387 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -6.872 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: 2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -272.446252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.446252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.446252 (E_RNA) where: Base-Base interactions energy: -181.207 where: short stacking energy: -77.240 Base-Backbone interact. energy: 0.050 local terms energy: -91.289187 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -23.773 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -238.969372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.969372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.969372 (E_RNA) where: Base-Base interactions energy: -152.777 where: short stacking energy: -75.029 Base-Backbone interact. energy: -0.002 local terms energy: -86.190399 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -235.033113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.033113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.033113 (E_RNA) where: Base-Base interactions energy: -144.491 where: short stacking energy: -79.201 Base-Backbone interact. energy: 1.034 local terms energy: -91.575966 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -25.064 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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -226.964807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.964807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.964807 (E_RNA) where: Base-Base interactions energy: -134.988 where: short stacking energy: -74.184 Base-Backbone interact. energy: -0.198 local terms energy: -91.778563 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -22.658 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: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -116.085233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.085233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.085233 (E_RNA) where: Base-Base interactions energy: -45.070 where: short stacking energy: -32.616 Base-Backbone interact. energy: -1.329 local terms energy: -69.686945 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -2.551 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: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -108.019021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.019021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.019021 (E_RNA) where: Base-Base interactions energy: -52.990 where: short stacking energy: -41.951 Base-Backbone interact. energy: -0.259 local terms energy: -54.770108 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -111.865691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.865691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.865691 (E_RNA) where: Base-Base interactions energy: -59.277 where: short stacking energy: -31.285 Base-Backbone interact. energy: 2.249 local terms energy: -54.837932 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: 0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -96.090398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.090398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.090398 (E_RNA) where: Base-Base interactions energy: -38.827 where: short stacking energy: -23.981 Base-Backbone interact. energy: -0.166 local terms energy: -57.096997 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: 1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -94.890818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.890818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.890818 (E_RNA) where: Base-Base interactions energy: -30.232 where: short stacking energy: -29.162 Base-Backbone interact. energy: -0.153 local terms energy: -64.505621 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -3.001 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: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -86.300411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.300411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.300411 (E_RNA) where: Base-Base interactions energy: -38.196 where: short stacking energy: -35.276 Base-Backbone interact. energy: -0.418 local terms energy: -47.686254 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -273.007319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.007319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.007319 (E_RNA) where: Base-Base interactions energy: -181.484 where: short stacking energy: -74.097 Base-Backbone interact. energy: 0.222 local terms energy: -91.746003 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -243.471477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.471477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.471477 (E_RNA) where: Base-Base interactions energy: -153.781 where: short stacking energy: -75.658 Base-Backbone interact. energy: -0.298 local terms energy: -89.391895 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -237.355766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.355766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.355766 (E_RNA) where: Base-Base interactions energy: -155.724 where: short stacking energy: -69.049 Base-Backbone interact. energy: -0.096 local terms energy: -81.535524 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -23.491 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: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -213.819563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.819563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.819563 (E_RNA) where: Base-Base interactions energy: -131.749 where: short stacking energy: -62.780 Base-Backbone interact. energy: -0.271 local terms energy: -81.800036 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -16.100 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: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -118.272468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.272468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.272468 (E_RNA) where: Base-Base interactions energy: -38.808 where: short stacking energy: -28.697 Base-Backbone interact. energy: -0.913 local terms energy: -78.551465 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -106.422259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.422259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.422259 (E_RNA) where: Base-Base interactions energy: -46.849 where: short stacking energy: -31.431 Base-Backbone interact. energy: -0.335 local terms energy: -59.237906 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -102.378633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.378633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.378633 (E_RNA) where: Base-Base interactions energy: -47.644 where: short stacking energy: -37.859 Base-Backbone interact. energy: -0.246 local terms energy: -54.488213 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -6.214 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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -90.118911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.118911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.118911 (E_RNA) where: Base-Base interactions energy: -34.031 where: short stacking energy: -33.459 Base-Backbone interact. energy: 2.769 local terms energy: -58.857262 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -1.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -87.207159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.207159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.207159 (E_RNA) where: Base-Base interactions energy: -30.056 where: short stacking energy: -29.869 Base-Backbone interact. energy: -0.376 local terms energy: -56.774961 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -10.360 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: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -83.745722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.745722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.745722 (E_RNA) where: Base-Base interactions energy: -29.353 where: short stacking energy: -26.082 Base-Backbone interact. energy: -1.217 local terms energy: -53.175589 where: bonds (distance) C4'-P energy: -6.203 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -264.212558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.212558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.212558 (E_RNA) where: Base-Base interactions energy: -174.488 where: short stacking energy: -77.626 Base-Backbone interact. energy: -1.164 local terms energy: -88.560260 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -22.333 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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -217.381506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.381506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.381506 (E_RNA) where: Base-Base interactions energy: -136.088 where: short stacking energy: -69.111 Base-Backbone interact. energy: -0.106 local terms energy: -81.188341 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -19.252 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: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -203.695595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.695595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.695595 (E_RNA) where: Base-Base interactions energy: -124.895 where: short stacking energy: -58.192 Base-Backbone interact. energy: -0.158 local terms energy: -78.642422 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -16.958 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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -233.316920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.316920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.316920 (E_RNA) where: Base-Base interactions energy: -142.128 where: short stacking energy: -78.354 Base-Backbone interact. energy: -0.044 local terms energy: -91.145044 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -139.630573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.630573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.630573 (E_RNA) where: Base-Base interactions energy: -74.894 where: short stacking energy: -33.573 Base-Backbone interact. energy: -0.647 local terms energy: -64.088895 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -103.208550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.208550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.208550 (E_RNA) where: Base-Base interactions energy: -37.932 where: short stacking energy: -34.057 Base-Backbone interact. energy: -0.086 local terms energy: -65.190264 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -4.976 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: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -98.677654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.677654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.677654 (E_RNA) where: Base-Base interactions energy: -33.265 where: short stacking energy: -31.486 Base-Backbone interact. energy: -1.098 local terms energy: -64.314644 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -2.511 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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -83.857528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.857528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.857528 (E_RNA) where: Base-Base interactions energy: -26.182 where: short stacking energy: -19.260 Base-Backbone interact. energy: -0.412 local terms energy: -57.264082 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: 2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -87.693181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.693181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.693181 (E_RNA) where: Base-Base interactions energy: -27.287 where: short stacking energy: -20.626 Base-Backbone interact. energy: -0.154 local terms energy: -60.252565 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -96.707398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.707398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.707398 (E_RNA) where: Base-Base interactions energy: -55.042 where: short stacking energy: -31.127 Base-Backbone interact. energy: -0.171 local terms energy: -41.494396 where: bonds (distance) C4'-P energy: -7.287 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -9.986 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -271.124385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.124385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.124385 (E_RNA) where: Base-Base interactions energy: -180.101 where: short stacking energy: -77.603 Base-Backbone interact. energy: -0.427 local terms energy: -90.596240 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -20.592 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: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -235.096692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.096692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.096692 (E_RNA) where: Base-Base interactions energy: -146.977 where: short stacking energy: -73.088 Base-Backbone interact. energy: 0.536 local terms energy: -88.655683 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -230.848157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.848157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.848157 (E_RNA) where: Base-Base interactions energy: -142.341 where: short stacking energy: -78.174 Base-Backbone interact. energy: -0.162 local terms energy: -88.345522 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -234.602018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.602018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.602018 (E_RNA) where: Base-Base interactions energy: -153.102 where: short stacking energy: -75.635 Base-Backbone interact. energy: -0.559 local terms energy: -80.941139 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -179.438900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.438900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.438900 (E_RNA) where: Base-Base interactions energy: -103.608 where: short stacking energy: -51.666 Base-Backbone interact. energy: -0.119 local terms energy: -75.711905 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -15.244 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: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -116.336213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.336213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.336213 (E_RNA) where: Base-Base interactions energy: -47.635 where: short stacking energy: -44.369 Base-Backbone interact. energy: 0.149 local terms energy: -68.850552 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -112.411082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.411082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.411082 (E_RNA) where: Base-Base interactions energy: -47.945 where: short stacking energy: -38.060 Base-Backbone interact. energy: -0.274 local terms energy: -64.191681 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -90.994483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.994483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.994483 (E_RNA) where: Base-Base interactions energy: -36.623 where: short stacking energy: -34.025 Base-Backbone interact. energy: -0.389 local terms energy: -53.982964 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -3.771 tors. eta vs tors. theta energy: -7.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -92.414109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.414109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.414109 (E_RNA) where: Base-Base interactions energy: -33.168 where: short stacking energy: -33.168 Base-Backbone interact. energy: -0.064 local terms energy: -59.181909 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -91.112101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.112101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.112101 (E_RNA) where: Base-Base interactions energy: -32.374 where: short stacking energy: -22.846 Base-Backbone interact. energy: 0.363 local terms energy: -59.100649 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -5.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -265.173500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.173500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.173500 (E_RNA) where: Base-Base interactions energy: -174.031 where: short stacking energy: -66.857 Base-Backbone interact. energy: -0.792 local terms energy: -90.350448 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -22.343 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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -234.001449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.001449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.001449 (E_RNA) where: Base-Base interactions energy: -141.466 where: short stacking energy: -73.257 Base-Backbone interact. energy: 0.007 local terms energy: -92.542410 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -14.345 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: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -235.413997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.413997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.413997 (E_RNA) where: Base-Base interactions energy: -146.592 where: short stacking energy: -80.601 Base-Backbone interact. energy: -0.049 local terms energy: -88.772779 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -221.156147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.156147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.156147 (E_RNA) where: Base-Base interactions energy: -133.400 where: short stacking energy: -70.164 Base-Backbone interact. energy: -0.024 local terms energy: -87.732761 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -159.188605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.188605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.188605 (E_RNA) where: Base-Base interactions energy: -99.621 where: short stacking energy: -51.889 Base-Backbone interact. energy: -0.121 local terms energy: -59.446910 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -11.247 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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -127.964734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.964734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.964734 (E_RNA) where: Base-Base interactions energy: -66.388 where: short stacking energy: -36.357 Base-Backbone interact. energy: -1.157 local terms energy: -60.420101 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -97.780336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.780336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.780336 (E_RNA) where: Base-Base interactions energy: -43.948 where: short stacking energy: -36.174 Base-Backbone interact. energy: -0.015 local terms energy: -53.817439 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: 0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -101.877756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.877756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.877756 (E_RNA) where: Base-Base interactions energy: -39.165 where: short stacking energy: -37.260 Base-Backbone interact. energy: -0.259 local terms energy: -62.453170 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -88.031031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.031031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.031031 (E_RNA) where: Base-Base interactions energy: -34.139 where: short stacking energy: -28.016 Base-Backbone interact. energy: -0.250 local terms energy: -53.641876 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -1.272 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: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -86.018090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.018090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.018090 (E_RNA) where: Base-Base interactions energy: -34.043 where: short stacking energy: -34.043 Base-Backbone interact. energy: 0.763 local terms energy: -52.738577 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -0.938 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: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -265.389002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.389002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.389002 (E_RNA) where: Base-Base interactions energy: -173.273 where: short stacking energy: -72.073 Base-Backbone interact. energy: -0.297 local terms energy: -91.818700 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -257.391351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.391351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.391351 (E_RNA) where: Base-Base interactions energy: -155.787 where: short stacking energy: -82.914 Base-Backbone interact. energy: -3.124 local terms energy: -98.480028 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -26.929 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: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -227.596088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.596088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.596088 (E_RNA) where: Base-Base interactions energy: -138.775 where: short stacking energy: -74.231 Base-Backbone interact. energy: -0.087 local terms energy: -88.733837 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -203.554534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.554534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.554534 (E_RNA) where: Base-Base interactions energy: -125.469 where: short stacking energy: -68.750 Base-Backbone interact. energy: -0.837 local terms energy: -77.248761 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -20.194 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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -178.696493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.696493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.696493 (E_RNA) where: Base-Base interactions energy: -106.196 where: short stacking energy: -51.167 Base-Backbone interact. energy: -1.060 local terms energy: -71.440301 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -105.969468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.969468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.969468 (E_RNA) where: Base-Base interactions energy: -41.225 where: short stacking energy: -32.994 Base-Backbone interact. energy: -0.232 local terms energy: -64.511976 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -6.549 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: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -109.082439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.082439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.082439 (E_RNA) where: Base-Base interactions energy: -47.899 where: short stacking energy: -47.894 Base-Backbone interact. energy: -0.308 local terms energy: -60.875362 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -88.985834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.985834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.985834 (E_RNA) where: Base-Base interactions energy: -38.097 where: short stacking energy: -26.804 Base-Backbone interact. energy: -1.121 local terms energy: -49.767664 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: 4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -91.368836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.368836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.368836 (E_RNA) where: Base-Base interactions energy: -39.749 where: short stacking energy: -27.675 Base-Backbone interact. energy: 0.393 local terms energy: -52.012795 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -10.255 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -2.230 tors. eta vs tors. theta energy: -7.168 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: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -84.900946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.900946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.900946 (E_RNA) where: Base-Base interactions energy: -32.161 where: short stacking energy: -21.601 Base-Backbone interact. energy: 2.285 local terms energy: -55.025017 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -277.509950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.509950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.509950 (E_RNA) where: Base-Base interactions energy: -185.537 where: short stacking energy: -80.705 Base-Backbone interact. energy: 0.519 local terms energy: -92.491398 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -21.767 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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -249.737245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.737245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.737245 (E_RNA) where: Base-Base interactions energy: -162.126 where: short stacking energy: -88.235 Base-Backbone interact. energy: -0.012 local terms energy: -87.599019 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -230.587299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.587299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.587299 (E_RNA) where: Base-Base interactions energy: -143.250 where: short stacking energy: -71.583 Base-Backbone interact. energy: 0.020 local terms energy: -87.357439 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -220.600063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.600063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.600063 (E_RNA) where: Base-Base interactions energy: -135.165 where: short stacking energy: -72.735 Base-Backbone interact. energy: -0.014 local terms energy: -85.421269 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -165.783145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.783145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.783145 (E_RNA) where: Base-Base interactions energy: -99.530 where: short stacking energy: -57.572 Base-Backbone interact. energy: -0.166 local terms energy: -66.087125 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -16.435 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -121.770772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.770772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.770772 (E_RNA) where: Base-Base interactions energy: -46.791 where: short stacking energy: -41.767 Base-Backbone interact. energy: -0.042 local terms energy: -74.937819 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -13.088 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: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -98.817702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.817702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.817702 (E_RNA) where: Base-Base interactions energy: -37.625 where: short stacking energy: -33.462 Base-Backbone interact. energy: -0.954 local terms energy: -60.238619 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -87.593457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.593457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.593457 (E_RNA) where: Base-Base interactions energy: -29.051 where: short stacking energy: -28.177 Base-Backbone interact. energy: -0.248 local terms energy: -58.294377 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -105.521867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.521867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.521867 (E_RNA) where: Base-Base interactions energy: -49.024 where: short stacking energy: -28.001 Base-Backbone interact. energy: -1.716 local terms energy: -54.781892 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -6.316 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -83.559265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.559265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.559265 (E_RNA) where: Base-Base interactions energy: -23.921 where: short stacking energy: -21.661 Base-Backbone interact. energy: -0.588 local terms energy: -59.049718 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -6.974 flat angles P-C4'-P energy: -12.008 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: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -276.709907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.709907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.709907 (E_RNA) where: Base-Base interactions energy: -186.979 where: short stacking energy: -81.860 Base-Backbone interact. energy: 0.900 local terms energy: -90.630388 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -22.081 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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -234.305712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.305712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.305712 (E_RNA) where: Base-Base interactions energy: -145.360 where: short stacking energy: -76.936 Base-Backbone interact. energy: -0.008 local terms energy: -88.937773 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -230.938261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.938261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.938261 (E_RNA) where: Base-Base interactions energy: -143.337 where: short stacking energy: -64.972 Base-Backbone interact. energy: -0.071 local terms energy: -87.530464 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -12.707 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: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -210.692962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.692962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.692962 (E_RNA) where: Base-Base interactions energy: -134.786 where: short stacking energy: -71.925 Base-Backbone interact. energy: -0.145 local terms energy: -75.762620 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -193.488409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.488409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.488409 (E_RNA) where: Base-Base interactions energy: -109.644 where: short stacking energy: -59.794 Base-Backbone interact. energy: -0.078 local terms energy: -83.767200 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -107.822570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.822570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.822570 (E_RNA) where: Base-Base interactions energy: -40.298 where: short stacking energy: -35.019 Base-Backbone interact. energy: 1.949 local terms energy: -69.473485 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -7.342 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: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -96.907274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.907274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.907274 (E_RNA) where: Base-Base interactions energy: -40.748 where: short stacking energy: -30.869 Base-Backbone interact. energy: -0.265 local terms energy: -55.893976 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: -3.345 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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -107.683204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.683204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.683204 (E_RNA) where: Base-Base interactions energy: -48.612 where: short stacking energy: -27.021 Base-Backbone interact. energy: -1.116 local terms energy: -57.955617 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -3.066 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -82.530262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.530262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.530262 (E_RNA) where: Base-Base interactions energy: -22.696 where: short stacking energy: -15.459 Base-Backbone interact. energy: 0.107 local terms energy: -59.941328 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: 0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -91.184602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.184602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.184602 (E_RNA) where: Base-Base interactions energy: -43.540 where: short stacking energy: -35.157 Base-Backbone interact. energy: 0.464 local terms energy: -48.109196 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -5.895 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -6.161 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: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -269.711946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.711946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.711946 (E_RNA) where: Base-Base interactions energy: -183.735 where: short stacking energy: -74.528 Base-Backbone interact. energy: -0.973 local terms energy: -85.003318 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -240.372982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.372982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.372982 (E_RNA) where: Base-Base interactions energy: -155.589 where: short stacking energy: -71.069 Base-Backbone interact. energy: -0.009 local terms energy: -84.775170 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -245.308017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.308017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.308017 (E_RNA) where: Base-Base interactions energy: -154.438 where: short stacking energy: -77.063 Base-Backbone interact. energy: -0.009 local terms energy: -90.860912 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -210.401840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.401840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.401840 (E_RNA) where: Base-Base interactions energy: -135.084 where: short stacking energy: -59.248 Base-Backbone interact. energy: -0.042 local terms energy: -75.276333 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -195.318997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.318997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.318997 (E_RNA) where: Base-Base interactions energy: -122.646 where: short stacking energy: -63.425 Base-Backbone interact. energy: -0.057 local terms energy: -72.616068 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -104.971477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.971477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.971477 (E_RNA) where: Base-Base interactions energy: -41.109 where: short stacking energy: -35.737 Base-Backbone interact. energy: -0.148 local terms energy: -63.714780 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -7.356 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: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -96.556437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.556437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.556437 (E_RNA) where: Base-Base interactions energy: -34.354 where: short stacking energy: -34.252 Base-Backbone interact. energy: -0.029 local terms energy: -62.173428 where: bonds (distance) C4'-P energy: -10.151 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -89.602145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.602145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.602145 (E_RNA) where: Base-Base interactions energy: -29.000 where: short stacking energy: -20.629 Base-Backbone interact. energy: -0.214 local terms energy: -60.387557 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -110.244385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.244385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.244385 (E_RNA) where: Base-Base interactions energy: -44.064 where: short stacking energy: -28.410 Base-Backbone interact. energy: -0.522 local terms energy: -65.658873 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -6.985 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: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -80.443247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.443247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.443247 (E_RNA) where: Base-Base interactions energy: -21.034 where: short stacking energy: -21.034 Base-Backbone interact. energy: -0.028 local terms energy: -59.381287 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -267.884962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.884962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.884962 (E_RNA) where: Base-Base interactions energy: -181.262 where: short stacking energy: -74.681 Base-Backbone interact. energy: -0.344 local terms energy: -86.278291 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -245.932147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.932147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.932147 (E_RNA) where: Base-Base interactions energy: -164.137 where: short stacking energy: -80.265 Base-Backbone interact. energy: -0.002 local terms energy: -81.793256 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -230.585252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.585252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.585252 (E_RNA) where: Base-Base interactions energy: -137.904 where: short stacking energy: -74.907 Base-Backbone interact. energy: -0.006 local terms energy: -92.676050 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -25.676 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: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -213.182939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.182939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.182939 (E_RNA) where: Base-Base interactions energy: -133.018 where: short stacking energy: -64.930 Base-Backbone interact. energy: -0.002 local terms energy: -80.163932 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -17.841 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: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -191.486700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.486700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.486700 (E_RNA) where: Base-Base interactions energy: -108.680 where: short stacking energy: -59.906 Base-Backbone interact. energy: -0.069 local terms energy: -82.737797 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -114.788722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.788722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.788722 (E_RNA) where: Base-Base interactions energy: -52.245 where: short stacking energy: -52.245 Base-Backbone interact. energy: -0.144 local terms energy: -62.399531 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -110.522714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.522714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.522714 (E_RNA) where: Base-Base interactions energy: -63.185 where: short stacking energy: -26.567 Base-Backbone interact. energy: -0.692 local terms energy: -46.644988 where: bonds (distance) C4'-P energy: -9.484 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -100.075096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.075096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.075096 (E_RNA) where: Base-Base interactions energy: -49.453 where: short stacking energy: -25.400 Base-Backbone interact. energy: -0.474 local terms energy: -50.148348 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -0.175 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: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -91.648133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.648133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.648133 (E_RNA) where: Base-Base interactions energy: -41.770 where: short stacking energy: -33.642 Base-Backbone interact. energy: -0.115 local terms energy: -49.763303 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -86.718440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.718440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.718440 (E_RNA) where: Base-Base interactions energy: -35.316 where: short stacking energy: -25.140 Base-Backbone interact. energy: 0.134 local terms energy: -51.536771 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: 1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -266.393180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.393180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.393180 (E_RNA) where: Base-Base interactions energy: -182.377 where: short stacking energy: -82.085 Base-Backbone interact. energy: -0.119 local terms energy: -83.896711 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -242.093120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.093120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.093120 (E_RNA) where: Base-Base interactions energy: -153.905 where: short stacking energy: -71.721 Base-Backbone interact. energy: -0.005 local terms energy: -88.182915 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -225.708880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.708880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.708880 (E_RNA) where: Base-Base interactions energy: -147.297 where: short stacking energy: -70.954 Base-Backbone interact. energy: -0.450 local terms energy: -77.961234 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -229.087996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.087996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.087996 (E_RNA) where: Base-Base interactions energy: -132.799 where: short stacking energy: -67.091 Base-Backbone interact. energy: -0.575 local terms energy: -95.713991 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -177.892307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.892307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.892307 (E_RNA) where: Base-Base interactions energy: -106.538 where: short stacking energy: -63.417 Base-Backbone interact. energy: -0.013 local terms energy: -71.341295 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -16.114 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: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -108.368680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.368680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.368680 (E_RNA) where: Base-Base interactions energy: -57.257 where: short stacking energy: -27.912 Base-Backbone interact. energy: -0.460 local terms energy: -50.652056 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -1.702 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -100.647761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.647761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.647761 (E_RNA) where: Base-Base interactions energy: -36.891 where: short stacking energy: -27.558 Base-Backbone interact. energy: -0.147 local terms energy: -63.609273 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -3.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -90.624660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.624660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.624660 (E_RNA) where: Base-Base interactions energy: -56.674 where: short stacking energy: -20.142 Base-Backbone interact. energy: 2.166 local terms energy: -36.117060 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -5.018 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: 1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -95.005949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.005949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.005949 (E_RNA) where: Base-Base interactions energy: -40.742 where: short stacking energy: -29.579 Base-Backbone interact. energy: 2.748 local terms energy: -57.011905 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: 0.723 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: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -79.304395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.304395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.304395 (E_RNA) where: Base-Base interactions energy: -25.712 where: short stacking energy: -25.306 Base-Backbone interact. energy: -0.034 local terms energy: -53.558766 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: 0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -265.980826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.980826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.980826 (E_RNA) where: Base-Base interactions energy: -185.663 where: short stacking energy: -80.794 Base-Backbone interact. energy: 0.458 local terms energy: -80.775568 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -21.740 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: 397 Temperature: 0.950000 Total energy: -257.048807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.048807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.048807 (E_RNA) where: Base-Base interactions energy: -158.872 where: short stacking energy: -84.963 Base-Backbone interact. energy: -1.479 local terms energy: -96.697319 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -241.052186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.052186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.052186 (E_RNA) where: Base-Base interactions energy: -147.400 where: short stacking energy: -68.449 Base-Backbone interact. energy: -0.055 local terms energy: -93.597686 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -217.808348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.808348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.808348 (E_RNA) where: Base-Base interactions energy: -132.035 where: short stacking energy: -77.023 Base-Backbone interact. energy: -0.003 local terms energy: -85.769825 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -11.631 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: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -160.089031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.089031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.089031 (E_RNA) where: Base-Base interactions energy: -92.547 where: short stacking energy: -51.909 Base-Backbone interact. energy: -0.154 local terms energy: -67.387327 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -130.288307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.288307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.288307 (E_RNA) where: Base-Base interactions energy: -59.167 where: short stacking energy: -39.423 Base-Backbone interact. energy: -0.078 local terms energy: -71.043436 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -10.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -98.463412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.463412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.463412 (E_RNA) where: Base-Base interactions energy: -30.318 where: short stacking energy: -30.318 Base-Backbone interact. energy: -0.200 local terms energy: -67.945792 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -8.075 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -99.824949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.824949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.824949 (E_RNA) where: Base-Base interactions energy: -43.985 where: short stacking energy: -22.636 Base-Backbone interact. energy: 1.063 local terms energy: -56.902621 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -8.932 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -81.700113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.700113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.700113 (E_RNA) where: Base-Base interactions energy: -26.029 where: short stacking energy: -24.350 Base-Backbone interact. energy: -0.197 local terms energy: -55.474654 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: 2.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -78.169970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.169970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.169970 (E_RNA) where: Base-Base interactions energy: -26.361 where: short stacking energy: -25.749 Base-Backbone interact. energy: -0.193 local terms energy: -51.615869 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -5.569 flat angles P-C4'-P energy: -4.047 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -265.860868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.860868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.860868 (E_RNA) where: Base-Base interactions energy: -183.239 where: short stacking energy: -77.059 Base-Backbone interact. energy: -0.338 local terms energy: -82.283923 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -253.031770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.031770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.031770 (E_RNA) where: Base-Base interactions energy: -161.517 where: short stacking energy: -79.507 Base-Backbone interact. energy: -0.180 local terms energy: -91.334893 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -219.973024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.973024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.973024 (E_RNA) where: Base-Base interactions energy: -134.185 where: short stacking energy: -72.107 Base-Backbone interact. energy: -0.008 local terms energy: -85.779773 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -210.245738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.245738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.245738 (E_RNA) where: Base-Base interactions energy: -131.170 where: short stacking energy: -62.523 Base-Backbone interact. energy: -0.572 local terms energy: -78.504377 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -142.291670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.291670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.291670 (E_RNA) where: Base-Base interactions energy: -66.492 where: short stacking energy: -39.545 Base-Backbone interact. energy: -0.443 local terms energy: -75.356637 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -164.963170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.963170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.963170 (E_RNA) where: Base-Base interactions energy: -96.111 where: short stacking energy: -50.330 Base-Backbone interact. energy: -0.212 local terms energy: -68.640372 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -8.560 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: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -106.635336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.635336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.635336 (E_RNA) where: Base-Base interactions energy: -47.837 where: short stacking energy: -43.667 Base-Backbone interact. energy: -0.007 local terms energy: -58.791587 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -11.050 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -99.888316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.888316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.888316 (E_RNA) where: Base-Base interactions energy: -36.184 where: short stacking energy: -23.209 Base-Backbone interact. energy: -1.038 local terms energy: -62.666379 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -101.386977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.386977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.386977 (E_RNA) where: Base-Base interactions energy: -45.067 where: short stacking energy: -23.636 Base-Backbone interact. energy: -0.461 local terms energy: -55.859631 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -11.885 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: 0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -91.273905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.273905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.273905 (E_RNA) where: Base-Base interactions energy: -28.031 where: short stacking energy: -25.883 Base-Backbone interact. energy: -0.125 local terms energy: -63.118272 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -4.564 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: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -263.942567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.942567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.942567 (E_RNA) where: Base-Base interactions energy: -179.539 where: short stacking energy: -63.937 Base-Backbone interact. energy: -1.160 local terms energy: -83.242975 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -21.093 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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -241.640886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.640886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.640886 (E_RNA) where: Base-Base interactions energy: -153.659 where: short stacking energy: -75.460 Base-Backbone interact. energy: -0.010 local terms energy: -87.972130 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -242.269485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.269485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.269485 (E_RNA) where: Base-Base interactions energy: -160.938 where: short stacking energy: -66.304 Base-Backbone interact. energy: -0.165 local terms energy: -81.165953 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -214.499369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.499369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.499369 (E_RNA) where: Base-Base interactions energy: -131.925 where: short stacking energy: -64.327 Base-Backbone interact. energy: -0.042 local terms energy: -82.532639 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -145.663805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.663805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.663805 (E_RNA) where: Base-Base interactions energy: -73.018 where: short stacking energy: -48.461 Base-Backbone interact. energy: -0.039 local terms energy: -72.606491 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -13.084 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: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -174.537747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.537747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.537747 (E_RNA) where: Base-Base interactions energy: -108.055 where: short stacking energy: -54.910 Base-Backbone interact. energy: -0.246 local terms energy: -66.236830 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -9.291 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: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -99.827346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.827346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.827346 (E_RNA) where: Base-Base interactions energy: -33.125 where: short stacking energy: -31.728 Base-Backbone interact. energy: -0.065 local terms energy: -66.637358 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -6.922 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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -88.353123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.353123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.353123 (E_RNA) where: Base-Base interactions energy: -29.072 where: short stacking energy: -18.799 Base-Backbone interact. energy: -0.413 local terms energy: -58.867357 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -10.039 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -105.943373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.943373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.943373 (E_RNA) where: Base-Base interactions energy: -39.300 where: short stacking energy: -22.841 Base-Backbone interact. energy: -0.142 local terms energy: -66.501130 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -94.115978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.115978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.115978 (E_RNA) where: Base-Base interactions energy: -39.522 where: short stacking energy: -25.778 Base-Backbone interact. energy: -0.215 local terms energy: -54.378972 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: 3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -267.568355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.568355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.568355 (E_RNA) where: Base-Base interactions energy: -176.727 where: short stacking energy: -75.309 Base-Backbone interact. energy: -0.420 local terms energy: -90.421672 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -240.243623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.243623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.243623 (E_RNA) where: Base-Base interactions energy: -145.070 where: short stacking energy: -77.275 Base-Backbone interact. energy: -0.045 local terms energy: -95.128608 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -221.966615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.966615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.966615 (E_RNA) where: Base-Base interactions energy: -140.186 where: short stacking energy: -66.453 Base-Backbone interact. energy: -0.016 local terms energy: -81.765173 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -207.805039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.805039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.805039 (E_RNA) where: Base-Base interactions energy: -135.626 where: short stacking energy: -60.618 Base-Backbone interact. energy: -0.040 local terms energy: -72.138973 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -163.531209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.531209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.531209 (E_RNA) where: Base-Base interactions energy: -86.624 where: short stacking energy: -58.245 Base-Backbone interact. energy: -0.008 local terms energy: -76.899330 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -133.033312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.033312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.033312 (E_RNA) where: Base-Base interactions energy: -68.037 where: short stacking energy: -43.808 Base-Backbone interact. energy: -0.111 local terms energy: -64.884601 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -10.008 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: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -113.749737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.749737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.749737 (E_RNA) where: Base-Base interactions energy: -40.350 where: short stacking energy: -37.404 Base-Backbone interact. energy: -0.008 local terms energy: -73.391869 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -94.281333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.281333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.281333 (E_RNA) where: Base-Base interactions energy: -36.803 where: short stacking energy: -36.803 Base-Backbone interact. energy: -0.192 local terms energy: -57.285900 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -91.881226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.881226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.881226 (E_RNA) where: Base-Base interactions energy: -41.218 where: short stacking energy: -41.218 Base-Backbone interact. energy: 3.169 local terms energy: -53.831534 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -1.579 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: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -86.175815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.175815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.175815 (E_RNA) where: Base-Base interactions energy: -31.689 where: short stacking energy: -16.963 Base-Backbone interact. energy: -0.426 local terms energy: -54.061510 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -272.277601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.277601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.277601 (E_RNA) where: Base-Base interactions energy: -182.366 where: short stacking energy: -77.404 Base-Backbone interact. energy: -0.342 local terms energy: -89.569285 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -20.202 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: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -220.318431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.318431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.318431 (E_RNA) where: Base-Base interactions energy: -135.699 where: short stacking energy: -59.502 Base-Backbone interact. energy: -0.104 local terms energy: -84.515816 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -235.609391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.609391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.609391 (E_RNA) where: Base-Base interactions energy: -152.546 where: short stacking energy: -73.484 Base-Backbone interact. energy: 0.956 local terms energy: -84.019815 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -223.524301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.524301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.524301 (E_RNA) where: Base-Base interactions energy: -136.704 where: short stacking energy: -72.278 Base-Backbone interact. energy: -0.015 local terms energy: -86.805073 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -166.753304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.753304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.753304 (E_RNA) where: Base-Base interactions energy: -91.943 where: short stacking energy: -53.123 Base-Backbone interact. energy: -0.473 local terms energy: -74.337977 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -13.603 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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -122.990570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.990570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.990570 (E_RNA) where: Base-Base interactions energy: -53.742 where: short stacking energy: -46.900 Base-Backbone interact. energy: 0.282 local terms energy: -69.530667 where: bonds (distance) C4'-P energy: -8.372 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -13.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -122.334908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.334908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.334908 (E_RNA) where: Base-Base interactions energy: -63.013 where: short stacking energy: -37.494 Base-Backbone interact. energy: 0.013 local terms energy: -59.335270 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -9.884 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -96.900668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.900668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.900668 (E_RNA) where: Base-Base interactions energy: -33.192 where: short stacking energy: -28.173 Base-Backbone interact. energy: 0.643 local terms energy: -64.352187 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -7.006 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: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -87.471474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.471474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.471474 (E_RNA) where: Base-Base interactions energy: -34.248 where: short stacking energy: -34.248 Base-Backbone interact. energy: -0.099 local terms energy: -53.123873 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -3.446 tors. eta vs tors. theta energy: -5.486 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: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -87.000326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.000326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.000326 (E_RNA) where: Base-Base interactions energy: -30.408 where: short stacking energy: -25.117 Base-Backbone interact. energy: -0.071 local terms energy: -56.521511 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -261.614859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.614859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.614859 (E_RNA) where: Base-Base interactions energy: -173.100 where: short stacking energy: -71.694 Base-Backbone interact. energy: -0.402 local terms energy: -88.113061 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -234.654958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.654958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.654958 (E_RNA) where: Base-Base interactions energy: -142.702 where: short stacking energy: -65.045 Base-Backbone interact. energy: 0.346 local terms energy: -92.298838 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -23.631 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: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -236.058581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.058581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.058581 (E_RNA) where: Base-Base interactions energy: -145.764 where: short stacking energy: -71.742 Base-Backbone interact. energy: -0.064 local terms energy: -90.231143 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -234.697262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.697262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.697262 (E_RNA) where: Base-Base interactions energy: -153.100 where: short stacking energy: -65.155 Base-Backbone interact. energy: -0.465 local terms energy: -81.131861 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -21.125 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: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -148.425687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.425687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.425687 (E_RNA) where: Base-Base interactions energy: -74.445 where: short stacking energy: -43.775 Base-Backbone interact. energy: -0.098 local terms energy: -73.882539 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -112.705256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.705256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.705256 (E_RNA) where: Base-Base interactions energy: -48.874 where: short stacking energy: -29.197 Base-Backbone interact. energy: -0.120 local terms energy: -63.712207 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: 1.230 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: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -121.594736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.594736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.594736 (E_RNA) where: Base-Base interactions energy: -63.962 where: short stacking energy: -36.254 Base-Backbone interact. energy: -0.179 local terms energy: -57.454380 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -93.947882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.947882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.947882 (E_RNA) where: Base-Base interactions energy: -30.722 where: short stacking energy: -30.722 Base-Backbone interact. energy: 2.292 local terms energy: -65.517419 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -81.071060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.071060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.071060 (E_RNA) where: Base-Base interactions energy: -24.234 where: short stacking energy: -24.234 Base-Backbone interact. energy: -0.009 local terms energy: -56.828766 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -83.346837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.346837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.346837 (E_RNA) where: Base-Base interactions energy: -37.667 where: short stacking energy: -24.627 Base-Backbone interact. energy: -0.335 local terms energy: -45.344691 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: 0.784 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: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -265.717771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.717771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.717771 (E_RNA) where: Base-Base interactions energy: -183.296 where: short stacking energy: -77.050 Base-Backbone interact. energy: 0.642 local terms energy: -83.064100 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -12.382 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: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -236.116415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.116415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.116415 (E_RNA) where: Base-Base interactions energy: -142.322 where: short stacking energy: -80.060 Base-Backbone interact. energy: -0.010 local terms energy: -93.785013 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -228.073334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.073334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.073334 (E_RNA) where: Base-Base interactions energy: -150.761 where: short stacking energy: -65.283 Base-Backbone interact. energy: -0.017 local terms energy: -77.295251 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -2.440 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -222.037620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.037620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.037620 (E_RNA) where: Base-Base interactions energy: -143.585 where: short stacking energy: -72.265 Base-Backbone interact. energy: -0.283 local terms energy: -78.169525 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -130.593843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.593843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.593843 (E_RNA) where: Base-Base interactions energy: -68.530 where: short stacking energy: -46.417 Base-Backbone interact. energy: 0.320 local terms energy: -62.383772 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -139.864449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.864449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.864449 (E_RNA) where: Base-Base interactions energy: -74.478 where: short stacking energy: -40.766 Base-Backbone interact. energy: -0.420 local terms energy: -64.965981 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -2.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -101.761313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.761313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.761313 (E_RNA) where: Base-Base interactions energy: -36.101 where: short stacking energy: -26.825 Base-Backbone interact. energy: 0.389 local terms energy: -66.049099 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -89.341743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.341743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.341743 (E_RNA) where: Base-Base interactions energy: -33.239 where: short stacking energy: -32.492 Base-Backbone interact. energy: -0.912 local terms energy: -55.190717 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -93.858634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.858634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.858634 (E_RNA) where: Base-Base interactions energy: -33.261 where: short stacking energy: -28.893 Base-Backbone interact. energy: -0.718 local terms energy: -59.879892 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -10.593 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -6.390 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: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -87.084984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.084984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.084984 (E_RNA) where: Base-Base interactions energy: -31.916 where: short stacking energy: -20.085 Base-Backbone interact. energy: -0.367 local terms energy: -54.801855 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -7.510 flat angles P-C4'-P energy: -6.737 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: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -269.028746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.028746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.028746 (E_RNA) where: Base-Base interactions energy: -174.917 where: short stacking energy: -81.545 Base-Backbone interact. energy: -1.121 local terms energy: -92.990017 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -15.993 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: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -232.592452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.592452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.592452 (E_RNA) where: Base-Base interactions energy: -141.824 where: short stacking energy: -74.916 Base-Backbone interact. energy: -0.027 local terms energy: -90.741053 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -230.316345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.316345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.316345 (E_RNA) where: Base-Base interactions energy: -147.418 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.405 local terms energy: -82.493135 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -10.189 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: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -242.039248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.039248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.039248 (E_RNA) where: Base-Base interactions energy: -148.289 where: short stacking energy: -76.410 Base-Backbone interact. energy: -0.004 local terms energy: -93.746793 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -123.669239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.669239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.669239 (E_RNA) where: Base-Base interactions energy: -57.092 where: short stacking energy: -35.431 Base-Backbone interact. energy: -0.213 local terms energy: -66.364602 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -153.136285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.136285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.136285 (E_RNA) where: Base-Base interactions energy: -84.304 where: short stacking energy: -51.564 Base-Backbone interact. energy: -0.434 local terms energy: -68.397503 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -17.558 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -109.958999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.958999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.958999 (E_RNA) where: Base-Base interactions energy: -49.281 where: short stacking energy: -34.388 Base-Backbone interact. energy: -0.491 local terms energy: -60.186542 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -4.782 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -88.162437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.162437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.162437 (E_RNA) where: Base-Base interactions energy: -30.683 where: short stacking energy: -19.943 Base-Backbone interact. energy: 0.784 local terms energy: -58.263778 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -8.400 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -98.061748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.061748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.061748 (E_RNA) where: Base-Base interactions energy: -33.961 where: short stacking energy: -32.196 Base-Backbone interact. energy: 0.480 local terms energy: -64.580873 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -95.007178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.007178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.007178 (E_RNA) where: Base-Base interactions energy: -37.032 where: short stacking energy: -23.732 Base-Backbone interact. energy: -0.225 local terms energy: -57.749397 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -271.958957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.958957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.958957 (E_RNA) where: Base-Base interactions energy: -182.873 where: short stacking energy: -79.820 Base-Backbone interact. energy: -0.500 local terms energy: -88.586286 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -223.818950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.818950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.818950 (E_RNA) where: Base-Base interactions energy: -134.823 where: short stacking energy: -69.793 Base-Backbone interact. energy: -0.004 local terms energy: -88.992072 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -23.899 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: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -219.203642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.203642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.203642 (E_RNA) where: Base-Base interactions energy: -131.721 where: short stacking energy: -70.133 Base-Backbone interact. energy: -0.189 local terms energy: -87.294269 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -232.572714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.572714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.572714 (E_RNA) where: Base-Base interactions energy: -151.480 where: short stacking energy: -70.834 Base-Backbone interact. energy: -0.024 local terms energy: -81.069091 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -119.907258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.907258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.907258 (E_RNA) where: Base-Base interactions energy: -53.277 where: short stacking energy: -35.048 Base-Backbone interact. energy: -1.001 local terms energy: -65.628851 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -128.918893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.918893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.918893 (E_RNA) where: Base-Base interactions energy: -59.177 where: short stacking energy: -43.057 Base-Backbone interact. energy: 1.251 local terms energy: -70.992537 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -10.564 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -100.010494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.010494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.010494 (E_RNA) where: Base-Base interactions energy: -32.985 where: short stacking energy: -23.773 Base-Backbone interact. energy: -0.236 local terms energy: -66.789957 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -6.599 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: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -96.516210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.516210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.516210 (E_RNA) where: Base-Base interactions energy: -42.034 where: short stacking energy: -38.778 Base-Backbone interact. energy: -0.685 local terms energy: -53.797257 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -1.664 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: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -93.995339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.995339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.995339 (E_RNA) where: Base-Base interactions energy: -25.962 where: short stacking energy: -24.891 Base-Backbone interact. energy: -0.022 local terms energy: -68.011073 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -7.068 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: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -91.789797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.789797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.789797 (E_RNA) where: Base-Base interactions energy: -37.253 where: short stacking energy: -35.455 Base-Backbone interact. energy: -0.892 local terms energy: -53.644304 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -9.564 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -8.468 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: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -266.506331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.506331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.506331 (E_RNA) where: Base-Base interactions energy: -175.332 where: short stacking energy: -73.088 Base-Backbone interact. energy: -0.332 local terms energy: -90.842776 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -23.660 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: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -236.125438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.125438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.125438 (E_RNA) where: Base-Base interactions energy: -148.427 where: short stacking energy: -62.865 Base-Backbone interact. energy: -0.841 local terms energy: -86.857383 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -216.639319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.639319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.639319 (E_RNA) where: Base-Base interactions energy: -137.119 where: short stacking energy: -67.363 Base-Backbone interact. energy: -0.119 local terms energy: -79.401612 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -20.871 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: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -229.531790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.531790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.531790 (E_RNA) where: Base-Base interactions energy: -136.637 where: short stacking energy: -66.294 Base-Backbone interact. energy: -1.293 local terms energy: -91.601736 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -112.506932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.506932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.506932 (E_RNA) where: Base-Base interactions energy: -52.779 where: short stacking energy: -41.940 Base-Backbone interact. energy: -0.093 local terms energy: -59.634179 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -8.852 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -99.169316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.169316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.169316 (E_RNA) where: Base-Base interactions energy: -37.048 where: short stacking energy: -28.834 Base-Backbone interact. energy: -1.998 local terms energy: -60.123221 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: 0.853 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: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -100.235124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.235124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.235124 (E_RNA) where: Base-Base interactions energy: -32.563 where: short stacking energy: -32.563 Base-Backbone interact. energy: -0.013 local terms energy: -67.658704 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -9.470 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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -96.823594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.823594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.823594 (E_RNA) where: Base-Base interactions energy: -38.503 where: short stacking energy: -20.987 Base-Backbone interact. energy: -0.221 local terms energy: -58.098906 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -4.854 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: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -91.011735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.011735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.011735 (E_RNA) where: Base-Base interactions energy: -38.501 where: short stacking energy: -25.647 Base-Backbone interact. energy: -0.257 local terms energy: -52.253487 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: 1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -90.847226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.847226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.847226 (E_RNA) where: Base-Base interactions energy: -27.053 where: short stacking energy: -26.079 Base-Backbone interact. energy: -0.084 local terms energy: -63.709847 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -2.405 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: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -271.594564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.594564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.594564 (E_RNA) where: Base-Base interactions energy: -176.123 where: short stacking energy: -73.620 Base-Backbone interact. energy: -0.506 local terms energy: -94.966229 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -234.511087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.511087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.511087 (E_RNA) where: Base-Base interactions energy: -158.890 where: short stacking energy: -59.219 Base-Backbone interact. energy: -0.481 local terms energy: -75.140202 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -227.097992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.097992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.097992 (E_RNA) where: Base-Base interactions energy: -145.678 where: short stacking energy: -59.697 Base-Backbone interact. energy: -0.020 local terms energy: -81.400433 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -223.293045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.293045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.293045 (E_RNA) where: Base-Base interactions energy: -142.050 where: short stacking energy: -65.846 Base-Backbone interact. energy: -0.457 local terms energy: -80.786367 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -134.119568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.119568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.119568 (E_RNA) where: Base-Base interactions energy: -71.830 where: short stacking energy: -31.043 Base-Backbone interact. energy: -0.397 local terms energy: -61.892963 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -9.035 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: 407 Temperature: 1.150000 Total energy: -113.223927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.223927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.223927 (E_RNA) where: Base-Base interactions energy: -46.321 where: short stacking energy: -43.940 Base-Backbone interact. energy: -0.383 local terms energy: -66.519240 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -156.220763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.220763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.220763 (E_RNA) where: Base-Base interactions energy: -92.636 where: short stacking energy: -42.373 Base-Backbone interact. energy: -0.329 local terms energy: -63.255531 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -89.674523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.674523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.674523 (E_RNA) where: Base-Base interactions energy: -30.953 where: short stacking energy: -20.361 Base-Backbone interact. energy: -0.684 local terms energy: -58.038123 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: 1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -85.263025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.263025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.263025 (E_RNA) where: Base-Base interactions energy: -29.507 where: short stacking energy: -15.451 Base-Backbone interact. energy: -0.053 local terms energy: -55.702309 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: 2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -82.185829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.185829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.185829 (E_RNA) where: Base-Base interactions energy: -32.216 where: short stacking energy: -14.528 Base-Backbone interact. energy: -0.137 local terms energy: -49.833003 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -11.116 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: 5.113 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: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -272.007833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.007833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.007833 (E_RNA) where: Base-Base interactions energy: -181.757 where: short stacking energy: -72.787 Base-Backbone interact. energy: -0.235 local terms energy: -90.015373 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -241.915231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.915231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.915231 (E_RNA) where: Base-Base interactions energy: -158.294 where: short stacking energy: -66.133 Base-Backbone interact. energy: -1.025 local terms energy: -82.596264 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -240.046685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.046685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.046685 (E_RNA) where: Base-Base interactions energy: -144.537 where: short stacking energy: -76.655 Base-Backbone interact. energy: -0.106 local terms energy: -95.403450 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -15.537 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: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -216.389895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.389895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.389895 (E_RNA) where: Base-Base interactions energy: -133.216 where: short stacking energy: -61.542 Base-Backbone interact. energy: -0.288 local terms energy: -82.885883 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -17.642 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: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -128.905727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.905727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.905727 (E_RNA) where: Base-Base interactions energy: -70.802 where: short stacking energy: -20.766 Base-Backbone interact. energy: -0.493 local terms energy: -57.611141 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -6.787 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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -116.346609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.346609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.346609 (E_RNA) where: Base-Base interactions energy: -56.546 where: short stacking energy: -40.901 Base-Backbone interact. energy: 0.197 local terms energy: -59.997422 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -142.767896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.767896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.767896 (E_RNA) where: Base-Base interactions energy: -85.245 where: short stacking energy: -39.114 Base-Backbone interact. energy: -0.297 local terms energy: -57.225978 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -3.688 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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -93.919224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.919224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.919224 (E_RNA) where: Base-Base interactions energy: -30.727 where: short stacking energy: -28.052 Base-Backbone interact. energy: -0.414 local terms energy: -62.778636 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -87.613501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.613501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.613501 (E_RNA) where: Base-Base interactions energy: -23.017 where: short stacking energy: -22.525 Base-Backbone interact. energy: -0.200 local terms energy: -64.396696 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -4.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -81.172435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.172435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.172435 (E_RNA) where: Base-Base interactions energy: -32.473 where: short stacking energy: -23.022 Base-Backbone interact. energy: -0.488 local terms energy: -48.210808 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -10.356 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -0.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -266.405503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.405503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.405503 (E_RNA) where: Base-Base interactions energy: -180.981 where: short stacking energy: -64.469 Base-Backbone interact. energy: -1.826 local terms energy: -83.598593 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -15.600 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -238.809965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.809965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.809965 (E_RNA) where: Base-Base interactions energy: -148.965 where: short stacking energy: -72.669 Base-Backbone interact. energy: -0.081 local terms energy: -89.764418 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -237.129707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.129707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.129707 (E_RNA) where: Base-Base interactions energy: -147.857 where: short stacking energy: -70.563 Base-Backbone interact. energy: -0.003 local terms energy: -89.270178 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -26.535 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: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -192.482533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.482533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.482533 (E_RNA) where: Base-Base interactions energy: -121.747 where: short stacking energy: -49.834 Base-Backbone interact. energy: -0.096 local terms energy: -70.639498 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -103.674220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.674220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.674220 (E_RNA) where: Base-Base interactions energy: -40.778 where: short stacking energy: -36.331 Base-Backbone interact. energy: -1.163 local terms energy: -61.733390 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -103.630256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.630256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.630256 (E_RNA) where: Base-Base interactions energy: -37.540 where: short stacking energy: -26.054 Base-Backbone interact. energy: -0.356 local terms energy: -65.734085 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -97.607315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.607315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.607315 (E_RNA) where: Base-Base interactions energy: -29.260 where: short stacking energy: -29.260 Base-Backbone interact. energy: 0.517 local terms energy: -68.863878 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -5.171 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: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -89.510739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.510739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.510739 (E_RNA) where: Base-Base interactions energy: -33.422 where: short stacking energy: -27.350 Base-Backbone interact. energy: -0.780 local terms energy: -55.309662 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -9.799 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -91.912100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.912100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.912100 (E_RNA) where: Base-Base interactions energy: -25.656 where: short stacking energy: -24.366 Base-Backbone interact. energy: 2.324 local terms energy: -68.579719 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -80.182500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.182500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.182500 (E_RNA) where: Base-Base interactions energy: -32.644 where: short stacking energy: -14.126 Base-Backbone interact. energy: -0.607 local terms energy: -46.930592 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -11.743 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: 1.237 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: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -267.888487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.888487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.888487 (E_RNA) where: Base-Base interactions energy: -190.637 where: short stacking energy: -59.909 Base-Backbone interact. energy: -1.103 local terms energy: -76.149060 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -238.531673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.531673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.531673 (E_RNA) where: Base-Base interactions energy: -151.628 where: short stacking energy: -72.965 Base-Backbone interact. energy: -0.036 local terms energy: -86.867463 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -243.267110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.267110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.267110 (E_RNA) where: Base-Base interactions energy: -159.253 where: short stacking energy: -84.083 Base-Backbone interact. energy: -0.002 local terms energy: -84.012360 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -25.573 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: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -198.095507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.095507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.095507 (E_RNA) where: Base-Base interactions energy: -113.657 where: short stacking energy: -55.167 Base-Backbone interact. energy: -0.005 local terms energy: -84.433296 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -18.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -123.058583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.058583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.058583 (E_RNA) where: Base-Base interactions energy: -47.016 where: short stacking energy: -36.133 Base-Backbone interact. energy: -0.308 local terms energy: -75.734830 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -108.322040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.322040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.322040 (E_RNA) where: Base-Base interactions energy: -45.968 where: short stacking energy: -35.847 Base-Backbone interact. energy: 1.038 local terms energy: -63.391683 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -124.297064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.297064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.297064 (E_RNA) where: Base-Base interactions energy: -58.397 where: short stacking energy: -39.692 Base-Backbone interact. energy: -1.788 local terms energy: -64.112334 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -97.861268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.861268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.861268 (E_RNA) where: Base-Base interactions energy: -41.731 where: short stacking energy: -30.810 Base-Backbone interact. energy: -0.653 local terms energy: -55.476767 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -82.334791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.334791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.334791 (E_RNA) where: Base-Base interactions energy: -31.213 where: short stacking energy: -24.828 Base-Backbone interact. energy: -0.573 local terms energy: -50.549258 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -8.996 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: 0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -82.929941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.929941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.929941 (E_RNA) where: Base-Base interactions energy: -22.377 where: short stacking energy: -22.377 Base-Backbone interact. energy: -0.049 local terms energy: -60.504123 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -2.825 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: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -268.581246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.581246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.581246 (E_RNA) where: Base-Base interactions energy: -188.108 where: short stacking energy: -56.100 Base-Backbone interact. energy: -1.104 local terms energy: -79.368507 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -14.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -242.329835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.329835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.329835 (E_RNA) where: Base-Base interactions energy: -147.766 where: short stacking energy: -73.805 Base-Backbone interact. energy: -0.005 local terms energy: -94.559552 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -233.331365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.331365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.331365 (E_RNA) where: Base-Base interactions energy: -151.577 where: short stacking energy: -76.289 Base-Backbone interact. energy: -0.211 local terms energy: -81.543470 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -9.457 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: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -182.155418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.155418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.155418 (E_RNA) where: Base-Base interactions energy: -100.905 where: short stacking energy: -62.145 Base-Backbone interact. energy: -0.054 local terms energy: -81.195962 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -125.745666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.745666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.745666 (E_RNA) where: Base-Base interactions energy: -67.680 where: short stacking energy: -31.447 Base-Backbone interact. energy: -0.639 local terms energy: -57.425746 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: 0.503 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: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -103.695429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.695429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.695429 (E_RNA) where: Base-Base interactions energy: -33.809 where: short stacking energy: -14.614 Base-Backbone interact. energy: -0.023 local terms energy: -69.863242 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -94.641036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.641036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.641036 (E_RNA) where: Base-Base interactions energy: -37.514 where: short stacking energy: -34.291 Base-Backbone interact. energy: 1.080 local terms energy: -58.207133 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -94.050433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.050433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.050433 (E_RNA) where: Base-Base interactions energy: -39.460 where: short stacking energy: -37.151 Base-Backbone interact. energy: -0.030 local terms energy: -54.559773 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -100.110214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.110214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.110214 (E_RNA) where: Base-Base interactions energy: -49.395 where: short stacking energy: -30.316 Base-Backbone interact. energy: -1.578 local terms energy: -49.137455 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: 2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -75.676609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.676609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.676609 (E_RNA) where: Base-Base interactions energy: -15.978 where: short stacking energy: -15.948 Base-Backbone interact. energy: 0.817 local terms energy: -60.515419 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: 3.822 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: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -262.997462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.997462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.997462 (E_RNA) where: Base-Base interactions energy: -183.743 where: short stacking energy: -60.210 Base-Backbone interact. energy: 0.408 local terms energy: -79.662928 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -13.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -245.792769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.792769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.792769 (E_RNA) where: Base-Base interactions energy: -160.280 where: short stacking energy: -80.172 Base-Backbone interact. energy: -0.030 local terms energy: -85.482041 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -26.450 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -241.501197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.501197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.501197 (E_RNA) where: Base-Base interactions energy: -159.063 where: short stacking energy: -82.578 Base-Backbone interact. energy: -0.067 local terms energy: -82.371571 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -182.798907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.798907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.798907 (E_RNA) where: Base-Base interactions energy: -106.960 where: short stacking energy: -63.435 Base-Backbone interact. energy: -0.300 local terms energy: -75.539271 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -17.111 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: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -130.177710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.177710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.177710 (E_RNA) where: Base-Base interactions energy: -52.447 where: short stacking energy: -42.565 Base-Backbone interact. energy: -0.211 local terms energy: -77.519339 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -9.869 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: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -101.196278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.196278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.196278 (E_RNA) where: Base-Base interactions energy: -38.830 where: short stacking energy: -32.180 Base-Backbone interact. energy: -0.308 local terms energy: -62.057966 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -109.207870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.207870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.207870 (E_RNA) where: Base-Base interactions energy: -50.898 where: short stacking energy: -31.216 Base-Backbone interact. energy: -0.227 local terms energy: -58.083249 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: 3.020 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: 412 Temperature: 1.250000 Total energy: -91.859498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.859498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.859498 (E_RNA) where: Base-Base interactions energy: -30.795 where: short stacking energy: -26.418 Base-Backbone interact. energy: -0.134 local terms energy: -60.929942 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -79.299388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.299388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.299388 (E_RNA) where: Base-Base interactions energy: -26.440 where: short stacking energy: -25.132 Base-Backbone interact. energy: -0.043 local terms energy: -52.816186 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -86.134642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.134642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.134642 (E_RNA) where: Base-Base interactions energy: -29.446 where: short stacking energy: -26.858 Base-Backbone interact. energy: -0.581 local terms energy: -56.107316 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -260.344542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.344542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.344542 (E_RNA) where: Base-Base interactions energy: -184.884 where: short stacking energy: -59.623 Base-Backbone interact. energy: -1.837 local terms energy: -73.622930 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -242.748245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.748245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.748245 (E_RNA) where: Base-Base interactions energy: -156.420 where: short stacking energy: -75.423 Base-Backbone interact. energy: 0.062 local terms energy: -86.390189 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -230.638488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.638488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.638488 (E_RNA) where: Base-Base interactions energy: -137.835 where: short stacking energy: -71.257 Base-Backbone interact. energy: -0.425 local terms energy: -92.378425 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -24.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -199.535011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.535011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.535011 (E_RNA) where: Base-Base interactions energy: -120.388 where: short stacking energy: -54.430 Base-Backbone interact. energy: -0.180 local terms energy: -78.967227 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -16.174 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: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -173.993925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.993925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.993925 (E_RNA) where: Base-Base interactions energy: -100.685 where: short stacking energy: -40.928 Base-Backbone interact. energy: -0.192 local terms energy: -73.116338 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -104.978650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.978650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.978650 (E_RNA) where: Base-Base interactions energy: -44.657 where: short stacking energy: -32.949 Base-Backbone interact. energy: -0.051 local terms energy: -60.271202 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -94.014690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.014690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.014690 (E_RNA) where: Base-Base interactions energy: -34.967 where: short stacking energy: -31.961 Base-Backbone interact. energy: 0.438 local terms energy: -59.486300 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: 2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -93.839731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.839731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.839731 (E_RNA) where: Base-Base interactions energy: -31.838 where: short stacking energy: -25.587 Base-Backbone interact. energy: -0.092 local terms energy: -61.909709 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -85.872636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.872636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.872636 (E_RNA) where: Base-Base interactions energy: -22.993 where: short stacking energy: -22.993 Base-Backbone interact. energy: -0.240 local terms energy: -62.640129 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -8.075 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: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -81.892869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.892869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.892869 (E_RNA) where: Base-Base interactions energy: -21.326 where: short stacking energy: -17.692 Base-Backbone interact. energy: -0.326 local terms energy: -60.240299 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: 3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -261.186816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.186816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.186816 (E_RNA) where: Base-Base interactions energy: -182.055 where: short stacking energy: -64.956 Base-Backbone interact. energy: -1.970 local terms energy: -77.162048 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -16.708 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: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -246.485618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.485618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.485618 (E_RNA) where: Base-Base interactions energy: -152.062 where: short stacking energy: -75.891 Base-Backbone interact. energy: -0.006 local terms energy: -94.417886 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -23.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -227.239608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.239608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.239608 (E_RNA) where: Base-Base interactions energy: -142.434 where: short stacking energy: -72.831 Base-Backbone interact. energy: -0.195 local terms energy: -84.610617 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -21.043 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: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -192.738734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.738734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.738734 (E_RNA) where: Base-Base interactions energy: -111.017 where: short stacking energy: -60.129 Base-Backbone interact. energy: -0.059 local terms energy: -81.662530 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -15.288 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: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -180.989808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.989808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.989808 (E_RNA) where: Base-Base interactions energy: -109.134 where: short stacking energy: -58.646 Base-Backbone interact. energy: -0.009 local terms energy: -71.847344 where: bonds (distance) C4'-P energy: -10.457 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -17.252 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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -96.330617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.330617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.330617 (E_RNA) where: Base-Base interactions energy: -36.701 where: short stacking energy: -36.648 Base-Backbone interact. energy: -0.105 local terms energy: -59.524549 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -11.477 flat angles P-C4'-P energy: -1.610 tors. eta vs tors. theta energy: -9.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -92.192219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.192219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.192219 (E_RNA) where: Base-Base interactions energy: -33.963 where: short stacking energy: -28.639 Base-Backbone interact. energy: -0.721 local terms energy: -57.508711 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -2.970 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: 414 Temperature: 1.250000 Total energy: -97.996409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.996409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.996409 (E_RNA) where: Base-Base interactions energy: -27.827 where: short stacking energy: -27.124 Base-Backbone interact. energy: -0.104 local terms energy: -70.065409 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -11.881 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: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -93.709644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.709644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.709644 (E_RNA) where: Base-Base interactions energy: -28.448 where: short stacking energy: -28.163 Base-Backbone interact. energy: -0.621 local terms energy: -64.641047 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -11.613 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -14.776 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: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -89.184680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.184680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.184680 (E_RNA) where: Base-Base interactions energy: -34.529 where: short stacking energy: -32.373 Base-Backbone interact. energy: -0.056 local terms energy: -54.599748 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -10.863 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -3.973 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: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -259.763426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.763426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.763426 (E_RNA) where: Base-Base interactions energy: -177.304 where: short stacking energy: -72.099 Base-Backbone interact. energy: -0.696 local terms energy: -81.763880 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -245.818898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.818898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.818898 (E_RNA) where: Base-Base interactions energy: -151.080 where: short stacking energy: -77.950 Base-Backbone interact. energy: -0.009 local terms energy: -94.729274 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -231.112560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.112560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.112560 (E_RNA) where: Base-Base interactions energy: -143.661 where: short stacking energy: -69.642 Base-Backbone interact. energy: -0.149 local terms energy: -87.302291 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -178.404712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.404712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.404712 (E_RNA) where: Base-Base interactions energy: -110.831 where: short stacking energy: -45.719 Base-Backbone interact. energy: -0.686 local terms energy: -66.887983 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -12.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -161.735997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.735997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.735997 (E_RNA) where: Base-Base interactions energy: -80.615 where: short stacking energy: -54.008 Base-Backbone interact. energy: -0.019 local terms energy: -81.101486 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -20.624 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: 415 Temperature: 1.150000 Total energy: -113.838540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.838540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.838540 (E_RNA) where: Base-Base interactions energy: -43.476 where: short stacking energy: -33.156 Base-Backbone interact. energy: 0.556 local terms energy: -70.918214 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -103.138260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.138260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.138260 (E_RNA) where: Base-Base interactions energy: -31.570 where: short stacking energy: -26.888 Base-Backbone interact. energy: -0.230 local terms energy: -71.339114 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -5.959 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: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -108.493410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.493410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.493410 (E_RNA) where: Base-Base interactions energy: -48.133 where: short stacking energy: -32.227 Base-Backbone interact. energy: -0.135 local terms energy: -60.225045 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -81.559317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.559317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.559317 (E_RNA) where: Base-Base interactions energy: -29.750 where: short stacking energy: -18.715 Base-Backbone interact. energy: 2.517 local terms energy: -54.326760 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: 3.217 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -80.216078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.216078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.216078 (E_RNA) where: Base-Base interactions energy: -20.764 where: short stacking energy: -20.764 Base-Backbone interact. energy: -0.112 local terms energy: -59.339727 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -3.269 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: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -259.800233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.800233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.800233 (E_RNA) where: Base-Base interactions energy: -185.566 where: short stacking energy: -60.738 Base-Backbone interact. energy: 1.694 local terms energy: -75.928515 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -244.039436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.039436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.039436 (E_RNA) where: Base-Base interactions energy: -153.656 where: short stacking energy: -63.036 Base-Backbone interact. energy: -0.164 local terms energy: -90.219570 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -228.370594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.370594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.370594 (E_RNA) where: Base-Base interactions energy: -142.000 where: short stacking energy: -64.028 Base-Backbone interact. energy: -1.056 local terms energy: -85.314411 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -179.685868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.685868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.685868 (E_RNA) where: Base-Base interactions energy: -104.394 where: short stacking energy: -54.081 Base-Backbone interact. energy: -0.241 local terms energy: -75.051536 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -133.574600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.574600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.574600 (E_RNA) where: Base-Base interactions energy: -62.920 where: short stacking energy: -49.678 Base-Backbone interact. energy: -0.206 local terms energy: -70.448026 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -127.801945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.801945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.801945 (E_RNA) where: Base-Base interactions energy: -62.519 where: short stacking energy: -38.280 Base-Backbone interact. energy: -0.322 local terms energy: -64.960976 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -2.651 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -106.535135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.535135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.535135 (E_RNA) where: Base-Base interactions energy: -38.471 where: short stacking energy: -37.978 Base-Backbone interact. energy: -0.083 local terms energy: -67.981125 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -91.154921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.154921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.154921 (E_RNA) where: Base-Base interactions energy: -38.897 where: short stacking energy: -33.984 Base-Backbone interact. energy: -0.218 local terms energy: -52.040681 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -8.270 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: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -89.597424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.597424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.597424 (E_RNA) where: Base-Base interactions energy: -32.632 where: short stacking energy: -26.013 Base-Backbone interact. energy: 0.615 local terms energy: -57.581143 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -6.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -76.173450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.173450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.173450 (E_RNA) where: Base-Base interactions energy: -25.517 where: short stacking energy: -22.412 Base-Backbone interact. energy: 0.375 local terms energy: -51.031216 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: 2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -266.506007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.506007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.506007 (E_RNA) where: Base-Base interactions energy: -186.390 where: short stacking energy: -58.317 Base-Backbone interact. energy: -2.753 local terms energy: -77.362676 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -238.715816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.715816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.715816 (E_RNA) where: Base-Base interactions energy: -160.586 where: short stacking energy: -63.038 Base-Backbone interact. energy: 0.645 local terms energy: -78.774457 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -19.555 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: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -245.580206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.580206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.580206 (E_RNA) where: Base-Base interactions energy: -163.971 where: short stacking energy: -65.205 Base-Backbone interact. energy: 1.003 local terms energy: -82.611585 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -181.514493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.514493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.514493 (E_RNA) where: Base-Base interactions energy: -106.070 where: short stacking energy: -52.121 Base-Backbone interact. energy: -0.118 local terms energy: -75.326134 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -13.324 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: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -107.750875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.750875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.750875 (E_RNA) where: Base-Base interactions energy: -43.268 where: short stacking energy: -38.496 Base-Backbone interact. energy: -0.287 local terms energy: -64.196400 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -109.527814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.527814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.527814 (E_RNA) where: Base-Base interactions energy: -47.135 where: short stacking energy: -40.332 Base-Backbone interact. energy: -0.021 local terms energy: -62.371690 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -6.777 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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -106.735679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.735679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.735679 (E_RNA) where: Base-Base interactions energy: -36.339 where: short stacking energy: -36.339 Base-Backbone interact. energy: 0.919 local terms energy: -71.314803 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -8.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -91.701190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.701190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.701190 (E_RNA) where: Base-Base interactions energy: -32.232 where: short stacking energy: -28.565 Base-Backbone interact. energy: -0.089 local terms energy: -59.380371 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -86.492883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.492883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.492883 (E_RNA) where: Base-Base interactions energy: -26.353 where: short stacking energy: -26.353 Base-Backbone interact. energy: -0.238 local terms energy: -59.901169 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -5.053 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: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -86.862995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.862995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.862995 (E_RNA) where: Base-Base interactions energy: -33.279 where: short stacking energy: -28.692 Base-Backbone interact. energy: -0.655 local terms energy: -52.928926 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -3.666 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: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -257.380481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.380481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.380481 (E_RNA) where: Base-Base interactions energy: -175.431 where: short stacking energy: -64.889 Base-Backbone interact. energy: -0.967 local terms energy: -80.983298 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -246.760325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.760325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.760325 (E_RNA) where: Base-Base interactions energy: -158.777 where: short stacking energy: -74.526 Base-Backbone interact. energy: -0.224 local terms energy: -87.759975 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -14.556 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: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -253.250994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.250994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.250994 (E_RNA) where: Base-Base interactions energy: -170.320 where: short stacking energy: -66.665 Base-Backbone interact. energy: -0.911 local terms energy: -82.020551 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -17.262 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: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -213.947958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.947958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.947958 (E_RNA) where: Base-Base interactions energy: -133.160 where: short stacking energy: -51.298 Base-Backbone interact. energy: -0.154 local terms energy: -80.633493 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -110.892738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.892738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.892738 (E_RNA) where: Base-Base interactions energy: -47.119 where: short stacking energy: -30.579 Base-Backbone interact. energy: -0.011 local terms energy: -63.762237 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -113.026963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.026963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.026963 (E_RNA) where: Base-Base interactions energy: -46.570 where: short stacking energy: -37.489 Base-Backbone interact. energy: 0.295 local terms energy: -66.751854 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -11.486 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -111.195370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.195370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.195370 (E_RNA) where: Base-Base interactions energy: -42.675 where: short stacking energy: -42.675 Base-Backbone interact. energy: -0.068 local terms energy: -68.451912 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -9.397 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: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -91.069174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.069174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.069174 (E_RNA) where: Base-Base interactions energy: -35.142 where: short stacking energy: -22.022 Base-Backbone interact. energy: -0.302 local terms energy: -55.624966 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -0.307 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: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -91.675770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.675770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.675770 (E_RNA) where: Base-Base interactions energy: -28.564 where: short stacking energy: -26.910 Base-Backbone interact. energy: -0.166 local terms energy: -62.945666 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -6.854 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: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -88.667173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.667173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.667173 (E_RNA) where: Base-Base interactions energy: -33.932 where: short stacking energy: -24.446 Base-Backbone interact. energy: -0.348 local terms energy: -54.387998 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: 3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -266.167571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.167571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.167571 (E_RNA) where: Base-Base interactions energy: -180.930 where: short stacking energy: -73.408 Base-Backbone interact. energy: -0.897 local terms energy: -84.340311 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -246.491120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.491120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.491120 (E_RNA) where: Base-Base interactions energy: -156.760 where: short stacking energy: -75.094 Base-Backbone interact. energy: -0.050 local terms energy: -89.680825 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -26.630 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: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -217.716436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716436 (E_RNA) where: Base-Base interactions energy: -142.325 where: short stacking energy: -56.740 Base-Backbone interact. energy: 0.050 local terms energy: -75.441177 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -15.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -202.802955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.802955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.802955 (E_RNA) where: Base-Base interactions energy: -121.791 where: short stacking energy: -51.804 Base-Backbone interact. energy: -0.502 local terms energy: -80.509586 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -13.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -124.213402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.213402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.213402 (E_RNA) where: Base-Base interactions energy: -49.878 where: short stacking energy: -35.978 Base-Backbone interact. energy: -0.167 local terms energy: -74.168432 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -11.651 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: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -109.748429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.748429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.748429 (E_RNA) where: Base-Base interactions energy: -45.363 where: short stacking energy: -31.105 Base-Backbone interact. energy: -0.172 local terms energy: -64.213287 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -3.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -96.596724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.596724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.596724 (E_RNA) where: Base-Base interactions energy: -31.783 where: short stacking energy: -25.504 Base-Backbone interact. energy: -0.010 local terms energy: -64.803395 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -91.267163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.267163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.267163 (E_RNA) where: Base-Base interactions energy: -36.858 where: short stacking energy: -28.956 Base-Backbone interact. energy: 0.454 local terms energy: -54.862422 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -9.078 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -5.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -83.125361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.125361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.125361 (E_RNA) where: Base-Base interactions energy: -27.764 where: short stacking energy: -22.465 Base-Backbone interact. energy: 0.307 local terms energy: -55.668578 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -82.998727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.998727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.998727 (E_RNA) where: Base-Base interactions energy: -30.223 where: short stacking energy: -29.958 Base-Backbone interact. energy: -0.289 local terms energy: -52.486745 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: 2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -262.035485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.035485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.035485 (E_RNA) where: Base-Base interactions energy: -182.938 where: short stacking energy: -67.711 Base-Backbone interact. energy: -2.191 local terms energy: -76.906357 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -226.561730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.561730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.561730 (E_RNA) where: Base-Base interactions energy: -142.774 where: short stacking energy: -71.390 Base-Backbone interact. energy: -0.243 local terms energy: -83.544581 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -235.540802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.540802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.540802 (E_RNA) where: Base-Base interactions energy: -156.135 where: short stacking energy: -82.600 Base-Backbone interact. energy: 1.839 local terms energy: -81.244853 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -10.593 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: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -204.266887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.266887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.266887 (E_RNA) where: Base-Base interactions energy: -121.275 where: short stacking energy: -55.345 Base-Backbone interact. energy: -0.545 local terms energy: -82.447192 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -109.233279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.233279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.233279 (E_RNA) where: Base-Base interactions energy: -39.623 where: short stacking energy: -39.923 Base-Backbone interact. energy: -0.019 local terms energy: -69.590938 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -105.427785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.427785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.427785 (E_RNA) where: Base-Base interactions energy: -38.392 where: short stacking energy: -33.338 Base-Backbone interact. energy: 1.292 local terms energy: -68.327906 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -11.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -101.998871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.998871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.998871 (E_RNA) where: Base-Base interactions energy: -35.441 where: short stacking energy: -32.593 Base-Backbone interact. energy: -0.822 local terms energy: -65.735947 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -91.276277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.276277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.276277 (E_RNA) where: Base-Base interactions energy: -24.974 where: short stacking energy: -22.601 Base-Backbone interact. energy: -0.193 local terms energy: -66.109162 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -7.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -96.395413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.395413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.395413 (E_RNA) where: Base-Base interactions energy: -40.376 where: short stacking energy: -10.726 Base-Backbone interact. energy: 2.113 local terms energy: -58.132997 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: 2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -83.414546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.414546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.414546 (E_RNA) where: Base-Base interactions energy: -23.855 where: short stacking energy: -23.694 Base-Backbone interact. energy: 1.277 local terms energy: -60.837346 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -267.842900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.842900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.842900 (E_RNA) where: Base-Base interactions energy: -193.825 where: short stacking energy: -71.314 Base-Backbone interact. energy: -0.668 local terms energy: -73.348950 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -16.930 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -242.894334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.894334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.894334 (E_RNA) where: Base-Base interactions energy: -147.169 where: short stacking energy: -76.360 Base-Backbone interact. energy: -0.006 local terms energy: -95.719319 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -233.366210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.366210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.366210 (E_RNA) where: Base-Base interactions energy: -151.697 where: short stacking energy: -65.162 Base-Backbone interact. energy: -0.048 local terms energy: -81.621496 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -232.816372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.816372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.816372 (E_RNA) where: Base-Base interactions energy: -145.411 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.134 local terms energy: -87.270507 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -22.293 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: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -120.135770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.135770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.135770 (E_RNA) where: Base-Base interactions energy: -48.387 where: short stacking energy: -43.775 Base-Backbone interact. energy: -0.153 local terms energy: -71.595723 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -96.665908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.665908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.665908 (E_RNA) where: Base-Base interactions energy: -37.580 where: short stacking energy: -35.560 Base-Backbone interact. energy: 0.209 local terms energy: -59.295299 where: bonds (distance) C4'-P energy: -9.376 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -92.288147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.288147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.288147 (E_RNA) where: Base-Base interactions energy: -40.627 where: short stacking energy: -31.532 Base-Backbone interact. energy: 3.004 local terms energy: -54.664985 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -10.498 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -116.396704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.396704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.396704 (E_RNA) where: Base-Base interactions energy: -59.958 where: short stacking energy: -33.179 Base-Backbone interact. energy: 0.779 local terms energy: -57.218541 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -8.008 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -10.729 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: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -85.275508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.275508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.275508 (E_RNA) where: Base-Base interactions energy: -33.212 where: short stacking energy: -30.572 Base-Backbone interact. energy: 0.134 local terms energy: -52.197425 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -8.055 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: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -89.123670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.123670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.123670 (E_RNA) where: Base-Base interactions energy: -34.101 where: short stacking energy: -30.672 Base-Backbone interact. energy: -0.282 local terms energy: -54.740154 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -10.761 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: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -250.958874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.958874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.958874 (E_RNA) where: Base-Base interactions energy: -157.319 where: short stacking energy: -86.297 Base-Backbone interact. energy: -1.772 local terms energy: -91.867608 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -265.625598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.625598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.625598 (E_RNA) where: Base-Base interactions energy: -189.658 where: short stacking energy: -66.884 Base-Backbone interact. energy: -0.743 local terms energy: -75.224737 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -14.741 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: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -233.038211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.038211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.038211 (E_RNA) where: Base-Base interactions energy: -143.779 where: short stacking energy: -71.950 Base-Backbone interact. energy: -0.118 local terms energy: -89.140714 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -225.998220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.998220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.998220 (E_RNA) where: Base-Base interactions energy: -151.273 where: short stacking energy: -78.001 Base-Backbone interact. energy: -0.005 local terms energy: -74.720070 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -114.359087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.359087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.359087 (E_RNA) where: Base-Base interactions energy: -51.403 where: short stacking energy: -51.403 Base-Backbone interact. energy: -0.442 local terms energy: -62.513923 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -3.153 tors. eta vs tors. theta energy: -11.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -116.500730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.500730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.500730 (E_RNA) where: Base-Base interactions energy: -57.274 where: short stacking energy: -36.326 Base-Backbone interact. energy: -0.153 local terms energy: -59.073974 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -102.622271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.622271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.622271 (E_RNA) where: Base-Base interactions energy: -30.621 where: short stacking energy: -30.621 Base-Backbone interact. energy: 0.011 local terms energy: -72.012756 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -8.069 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: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -107.116981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.116981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.116981 (E_RNA) where: Base-Base interactions energy: -42.264 where: short stacking energy: -39.819 Base-Backbone interact. energy: -0.149 local terms energy: -64.704271 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -9.521 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: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -90.108805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.108805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.108805 (E_RNA) where: Base-Base interactions energy: -42.301 where: short stacking energy: -26.488 Base-Backbone interact. energy: -1.059 local terms energy: -46.748621 where: bonds (distance) C4'-P energy: -9.114 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -8.464 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -87.168057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.168057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.168057 (E_RNA) where: Base-Base interactions energy: -29.088 where: short stacking energy: -23.335 Base-Backbone interact. energy: -0.641 local terms energy: -57.438873 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -0.663 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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -250.891249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.891249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.891249 (E_RNA) where: Base-Base interactions energy: -159.515 where: short stacking energy: -85.534 Base-Backbone interact. energy: -0.007 local terms energy: -91.370026 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -26.721 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: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -239.403210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.403210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.403210 (E_RNA) where: Base-Base interactions energy: -146.361 where: short stacking energy: -74.899 Base-Backbone interact. energy: -0.009 local terms energy: -93.033452 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -243.320978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.320978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.320978 (E_RNA) where: Base-Base interactions energy: -169.893 where: short stacking energy: -61.789 Base-Backbone interact. energy: 1.496 local terms energy: -74.924778 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -13.794 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: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -229.425655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.425655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.425655 (E_RNA) where: Base-Base interactions energy: -146.410 where: short stacking energy: -73.387 Base-Backbone interact. energy: -0.103 local terms energy: -82.912852 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -115.640802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.640802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.640802 (E_RNA) where: Base-Base interactions energy: -44.647 where: short stacking energy: -42.085 Base-Backbone interact. energy: -0.049 local terms energy: -70.945493 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -10.959 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: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -116.678584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.678584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.678584 (E_RNA) where: Base-Base interactions energy: -52.033 where: short stacking energy: -30.418 Base-Backbone interact. energy: -0.014 local terms energy: -64.632058 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -113.968699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.968699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.968699 (E_RNA) where: Base-Base interactions energy: -52.678 where: short stacking energy: -44.212 Base-Backbone interact. energy: -0.137 local terms energy: -61.154305 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -82.766908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.766908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.766908 (E_RNA) where: Base-Base interactions energy: -31.967 where: short stacking energy: -21.470 Base-Backbone interact. energy: -0.868 local terms energy: -49.931303 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -2.955 tors. eta vs tors. theta energy: 0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -83.199185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.199185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.199185 (E_RNA) where: Base-Base interactions energy: -32.291 where: short stacking energy: -22.880 Base-Backbone interact. energy: -0.156 local terms energy: -50.752570 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -7.422 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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -88.411877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.411877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.411877 (E_RNA) where: Base-Base interactions energy: -35.271 where: short stacking energy: -26.031 Base-Backbone interact. energy: -0.491 local terms energy: -52.650141 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -2.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -246.567722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.567722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.567722 (E_RNA) where: Base-Base interactions energy: -156.750 where: short stacking energy: -77.490 Base-Backbone interact. energy: -0.151 local terms energy: -89.666068 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -240.504829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.504829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.504829 (E_RNA) where: Base-Base interactions energy: -147.204 where: short stacking energy: -75.506 Base-Backbone interact. energy: -0.098 local terms energy: -93.203042 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -27.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -251.786343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.786343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.786343 (E_RNA) where: Base-Base interactions energy: -172.447 where: short stacking energy: -69.542 Base-Backbone interact. energy: -0.303 local terms energy: -79.036262 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -10.635 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -233.731008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.731008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.731008 (E_RNA) where: Base-Base interactions energy: -150.877 where: short stacking energy: -76.183 Base-Backbone interact. energy: -0.047 local terms energy: -82.807321 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -26.992 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: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -115.836612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.836612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.836612 (E_RNA) where: Base-Base interactions energy: -51.682 where: short stacking energy: -40.118 Base-Backbone interact. energy: -0.110 local terms energy: -64.044549 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -102.479520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.479520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.479520 (E_RNA) where: Base-Base interactions energy: -50.446 where: short stacking energy: -29.869 Base-Backbone interact. energy: -1.004 local terms energy: -51.029003 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: 1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -95.415560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.415560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.415560 (E_RNA) where: Base-Base interactions energy: -34.883 where: short stacking energy: -34.767 Base-Backbone interact. energy: 0.454 local terms energy: -60.985656 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -96.902138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.902138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.902138 (E_RNA) where: Base-Base interactions energy: -32.347 where: short stacking energy: -32.347 Base-Backbone interact. energy: -0.010 local terms energy: -64.545222 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -3.477 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: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -96.578439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.578439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.578439 (E_RNA) where: Base-Base interactions energy: -31.100 where: short stacking energy: -25.447 Base-Backbone interact. energy: -1.024 local terms energy: -64.454718 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -1.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -92.086920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.086920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.086920 (E_RNA) where: Base-Base interactions energy: -31.910 where: short stacking energy: -27.058 Base-Backbone interact. energy: -0.440 local terms energy: -59.736634 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -230.918268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.918268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.918268 (E_RNA) where: Base-Base interactions energy: -142.329 where: short stacking energy: -73.610 Base-Backbone interact. energy: -0.148 local terms energy: -88.441724 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -24.404 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -254.288188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.288188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.288188 (E_RNA) where: Base-Base interactions energy: -160.719 where: short stacking energy: -82.378 Base-Backbone interact. energy: -0.017 local terms energy: -93.552105 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -24.251 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: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -249.431225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.431225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.431225 (E_RNA) where: Base-Base interactions energy: -164.590 where: short stacking energy: -66.726 Base-Backbone interact. energy: -0.476 local terms energy: -84.365385 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -20.730 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -233.926668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.926668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.926668 (E_RNA) where: Base-Base interactions energy: -148.049 where: short stacking energy: -67.312 Base-Backbone interact. energy: -0.003 local terms energy: -85.874957 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -157.919437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.919437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.919437 (E_RNA) where: Base-Base interactions energy: -89.758 where: short stacking energy: -43.081 Base-Backbone interact. energy: -0.174 local terms energy: -67.986980 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -115.206949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.206949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.206949 (E_RNA) where: Base-Base interactions energy: -41.918 where: short stacking energy: -41.551 Base-Backbone interact. energy: -0.026 local terms energy: -73.263120 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -99.126155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.126155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.126155 (E_RNA) where: Base-Base interactions energy: -35.460 where: short stacking energy: -35.460 Base-Backbone interact. energy: 0.011 local terms energy: -63.677527 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -92.983427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.983427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.983427 (E_RNA) where: Base-Base interactions energy: -38.096 where: short stacking energy: -19.547 Base-Backbone interact. energy: 0.007 local terms energy: -54.894742 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -2.886 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: 425 Temperature: 1.300000 Total energy: -80.571025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.571025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.571025 (E_RNA) where: Base-Base interactions energy: -23.349 where: short stacking energy: -22.120 Base-Backbone interact. energy: -1.418 local terms energy: -55.804000 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -76.309896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.309896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.309896 (E_RNA) where: Base-Base interactions energy: -23.239 where: short stacking energy: -23.239 Base-Backbone interact. energy: -0.147 local terms energy: -52.923625 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -4.988 flat angles P-C4'-P energy: -10.662 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -246.409826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.409826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.409826 (E_RNA) where: Base-Base interactions energy: -152.870 where: short stacking energy: -73.674 Base-Backbone interact. energy: -0.942 local terms energy: -92.598115 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -230.024378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.024378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.024378 (E_RNA) where: Base-Base interactions energy: -141.676 where: short stacking energy: -73.805 Base-Backbone interact. energy: -0.322 local terms energy: -88.026323 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -253.221125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.221125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.221125 (E_RNA) where: Base-Base interactions energy: -178.060 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.695 local terms energy: -74.466855 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -235.745345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.745345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.745345 (E_RNA) where: Base-Base interactions energy: -149.264 where: short stacking energy: -70.087 Base-Backbone interact. energy: -0.699 local terms energy: -85.781740 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -188.520656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.520656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.520656 (E_RNA) where: Base-Base interactions energy: -118.732 where: short stacking energy: -55.710 Base-Backbone interact. energy: -0.099 local terms energy: -69.689554 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -114.744041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.744041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.744041 (E_RNA) where: Base-Base interactions energy: -55.485 where: short stacking energy: -42.248 Base-Backbone interact. energy: -1.800 local terms energy: -57.458460 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -10.455 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -99.852251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.852251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.852251 (E_RNA) where: Base-Base interactions energy: -41.521 where: short stacking energy: -41.521 Base-Backbone interact. energy: -0.605 local terms energy: -57.726298 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -92.233918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.233918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.233918 (E_RNA) where: Base-Base interactions energy: -30.593 where: short stacking energy: -28.998 Base-Backbone interact. energy: -0.155 local terms energy: -61.486097 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -13.294 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: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -84.589456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.589456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.589456 (E_RNA) where: Base-Base interactions energy: -36.780 where: short stacking energy: -24.408 Base-Backbone interact. energy: -0.330 local terms energy: -47.480366 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -11.422 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: 0.602 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: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -94.958777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.958777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.958777 (E_RNA) where: Base-Base interactions energy: -26.742 where: short stacking energy: -16.679 Base-Backbone interact. energy: -1.155 local terms energy: -67.061398 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -12.108 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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -250.889594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.889594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.889594 (E_RNA) where: Base-Base interactions energy: -158.297 where: short stacking energy: -84.242 Base-Backbone interact. energy: -0.040 local terms energy: -92.552910 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -260.977181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.977181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.977181 (E_RNA) where: Base-Base interactions energy: -172.600 where: short stacking energy: -74.979 Base-Backbone interact. energy: -1.390 local terms energy: -86.987944 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -21.119 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -224.095431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.095431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.095431 (E_RNA) where: Base-Base interactions energy: -134.309 where: short stacking energy: -73.923 Base-Backbone interact. energy: -0.727 local terms energy: -89.059498 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -223.720445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.720445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.720445 (E_RNA) where: Base-Base interactions energy: -150.913 where: short stacking energy: -72.036 Base-Backbone interact. energy: -0.111 local terms energy: -72.697084 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -10.533 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -175.567241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.567241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.567241 (E_RNA) where: Base-Base interactions energy: -107.191 where: short stacking energy: -43.703 Base-Backbone interact. energy: -0.100 local terms energy: -68.276607 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -9.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -139.281304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.281304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.281304 (E_RNA) where: Base-Base interactions energy: -77.038 where: short stacking energy: -47.772 Base-Backbone interact. energy: -0.341 local terms energy: -61.902228 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -11.413 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -96.854505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.854505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.854505 (E_RNA) where: Base-Base interactions energy: -31.850 where: short stacking energy: -23.395 Base-Backbone interact. energy: -2.630 local terms energy: -62.375199 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: 1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -106.479117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.479117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.479117 (E_RNA) where: Base-Base interactions energy: -43.537 where: short stacking energy: -31.014 Base-Backbone interact. energy: -0.161 local terms energy: -62.781231 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -8.015 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: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -96.711492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.711492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.711492 (E_RNA) where: Base-Base interactions energy: -40.686 where: short stacking energy: -38.604 Base-Backbone interact. energy: -0.181 local terms energy: -55.843942 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -4.551 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: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -80.672315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.672315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.672315 (E_RNA) where: Base-Base interactions energy: -27.681 where: short stacking energy: -19.472 Base-Backbone interact. energy: -0.308 local terms energy: -52.683532 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: 4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -261.935995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.935995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.935995 (E_RNA) where: Base-Base interactions energy: -173.980 where: short stacking energy: -71.971 Base-Backbone interact. energy: -0.274 local terms energy: -87.682085 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -239.454106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.454106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.454106 (E_RNA) where: Base-Base interactions energy: -150.532 where: short stacking energy: -78.195 Base-Backbone interact. energy: -0.219 local terms energy: -88.702475 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -230.228971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.228971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.228971 (E_RNA) where: Base-Base interactions energy: -142.380 where: short stacking energy: -53.492 Base-Backbone interact. energy: -0.365 local terms energy: -87.484511 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -226.968067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.968067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.968067 (E_RNA) where: Base-Base interactions energy: -146.314 where: short stacking energy: -66.959 Base-Backbone interact. energy: -0.004 local terms energy: -80.650398 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -164.858983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.858983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.858983 (E_RNA) where: Base-Base interactions energy: -102.665 where: short stacking energy: -46.752 Base-Backbone interact. energy: -0.093 local terms energy: -62.101000 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -7.093 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: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -139.033713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.033713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.033713 (E_RNA) where: Base-Base interactions energy: -75.105 where: short stacking energy: -45.066 Base-Backbone interact. energy: -0.092 local terms energy: -63.836800 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -106.641124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.641124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.641124 (E_RNA) where: Base-Base interactions energy: -49.365 where: short stacking energy: -30.435 Base-Backbone interact. energy: -0.265 local terms energy: -57.010860 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -84.303435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.303435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.303435 (E_RNA) where: Base-Base interactions energy: -28.919 where: short stacking energy: -30.007 Base-Backbone interact. energy: -0.218 local terms energy: -55.166123 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -0.162 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: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -95.159970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.159970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.159970 (E_RNA) where: Base-Base interactions energy: -36.100 where: short stacking energy: -30.820 Base-Backbone interact. energy: -0.400 local terms energy: -58.660077 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -78.319744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.319744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.319744 (E_RNA) where: Base-Base interactions energy: -22.524 where: short stacking energy: -18.434 Base-Backbone interact. energy: -0.102 local terms energy: -55.692992 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -5.127 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: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -277.677035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.677035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.677035 (E_RNA) where: Base-Base interactions energy: -188.797 where: short stacking energy: -77.138 Base-Backbone interact. energy: -0.354 local terms energy: -88.526113 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -231.768465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.768465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.768465 (E_RNA) where: Base-Base interactions energy: -140.101 where: short stacking energy: -71.996 Base-Backbone interact. energy: -0.001 local terms energy: -91.667072 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -241.523416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.523416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.523416 (E_RNA) where: Base-Base interactions energy: -158.465 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.047 local terms energy: -83.011002 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -234.889513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.889513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.889513 (E_RNA) where: Base-Base interactions energy: -148.828 where: short stacking energy: -77.883 Base-Backbone interact. energy: -0.137 local terms energy: -85.924670 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -129.055995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.055995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.055995 (E_RNA) where: Base-Base interactions energy: -68.809 where: short stacking energy: -34.684 Base-Backbone interact. energy: -0.234 local terms energy: -60.012607 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -1.739 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: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -133.167808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.167808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.167808 (E_RNA) where: Base-Base interactions energy: -68.345 where: short stacking energy: -26.909 Base-Backbone interact. energy: -0.572 local terms energy: -64.251207 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -129.037077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.037077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.037077 (E_RNA) where: Base-Base interactions energy: -57.144 where: short stacking energy: -37.269 Base-Backbone interact. energy: -0.432 local terms energy: -71.461320 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -101.538621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.538621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.538621 (E_RNA) where: Base-Base interactions energy: -39.918 where: short stacking energy: -23.681 Base-Backbone interact. energy: -0.260 local terms energy: -61.359838 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -86.952258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.952258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.952258 (E_RNA) where: Base-Base interactions energy: -32.498 where: short stacking energy: -30.262 Base-Backbone interact. energy: 0.514 local terms energy: -54.968598 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -98.176350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.176350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.176350 (E_RNA) where: Base-Base interactions energy: -34.528 where: short stacking energy: -31.507 Base-Backbone interact. energy: 0.692 local terms energy: -64.340920 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -1.061 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: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -244.492663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.492663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.492663 (E_RNA) where: Base-Base interactions energy: -146.342 where: short stacking energy: -82.910 Base-Backbone interact. energy: -0.056 local terms energy: -98.094284 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -26.490 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -258.364497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.364497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.364497 (E_RNA) where: Base-Base interactions energy: -177.996 where: short stacking energy: -80.218 Base-Backbone interact. energy: -0.314 local terms energy: -80.054022 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -220.236797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.236797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.236797 (E_RNA) where: Base-Base interactions energy: -134.193 where: short stacking energy: -69.951 Base-Backbone interact. energy: -0.206 local terms energy: -85.837529 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -229.141034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.141034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.141034 (E_RNA) where: Base-Base interactions energy: -146.315 where: short stacking energy: -68.824 Base-Backbone interact. energy: -0.065 local terms energy: -82.760876 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -24.253 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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -143.423003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.423003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.423003 (E_RNA) where: Base-Base interactions energy: -71.843 where: short stacking energy: -41.231 Base-Backbone interact. energy: -0.839 local terms energy: -70.740768 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -135.604930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.604930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.604930 (E_RNA) where: Base-Base interactions energy: -75.475 where: short stacking energy: -40.084 Base-Backbone interact. energy: -0.754 local terms energy: -59.376078 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -3.865 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -91.564296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.564296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.564296 (E_RNA) where: Base-Base interactions energy: -41.322 where: short stacking energy: -29.767 Base-Backbone interact. energy: -0.321 local terms energy: -49.921840 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: 0.808 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: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -93.793961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.793961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.793961 (E_RNA) where: Base-Base interactions energy: -31.028 where: short stacking energy: -30.494 Base-Backbone interact. energy: -0.473 local terms energy: -62.292478 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -94.093901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.093901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.093901 (E_RNA) where: Base-Base interactions energy: -38.893 where: short stacking energy: -33.399 Base-Backbone interact. energy: 2.085 local terms energy: -57.286160 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -78.835165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.835165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.835165 (E_RNA) where: Base-Base interactions energy: -19.367 where: short stacking energy: -17.543 Base-Backbone interact. energy: -0.255 local terms energy: -59.213836 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -238.936432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.936432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.936432 (E_RNA) where: Base-Base interactions energy: -152.244 where: short stacking energy: -79.521 Base-Backbone interact. energy: -0.002 local terms energy: -86.690014 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -23.660 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: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -259.628982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.628982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.628982 (E_RNA) where: Base-Base interactions energy: -176.527 where: short stacking energy: -73.151 Base-Backbone interact. energy: -0.374 local terms energy: -82.727604 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -13.825 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: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -234.505162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.505162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.505162 (E_RNA) where: Base-Base interactions energy: -152.516 where: short stacking energy: -82.551 Base-Backbone interact. energy: 0.202 local terms energy: -82.190344 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -6.444 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: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -217.867501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.867501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.867501 (E_RNA) where: Base-Base interactions energy: -131.086 where: short stacking energy: -65.186 Base-Backbone interact. energy: -0.068 local terms energy: -86.712744 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -150.658039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.658039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.658039 (E_RNA) where: Base-Base interactions energy: -82.718 where: short stacking energy: -53.546 Base-Backbone interact. energy: -0.102 local terms energy: -67.838001 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -95.399875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.399875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.399875 (E_RNA) where: Base-Base interactions energy: -34.959 where: short stacking energy: -33.022 Base-Backbone interact. energy: -1.045 local terms energy: -59.395446 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -5.651 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -101.792484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.792484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.792484 (E_RNA) where: Base-Base interactions energy: -44.482 where: short stacking energy: -33.542 Base-Backbone interact. energy: -0.005 local terms energy: -57.305380 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -6.070 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: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -93.338961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.338961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.338961 (E_RNA) where: Base-Base interactions energy: -43.338 where: short stacking energy: -29.756 Base-Backbone interact. energy: 0.050 local terms energy: -50.051566 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -11.422 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: 1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -96.026760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.026760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.026760 (E_RNA) where: Base-Base interactions energy: -44.811 where: short stacking energy: -19.337 Base-Backbone interact. energy: 1.688 local terms energy: -52.904339 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -0.847 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -84.062841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.062841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.062841 (E_RNA) where: Base-Base interactions energy: -22.347 where: short stacking energy: -21.125 Base-Backbone interact. energy: -0.071 local terms energy: -61.645218 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -8.204 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -256.658683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.658683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.658683 (E_RNA) where: Base-Base interactions energy: -174.342 where: short stacking energy: -59.007 Base-Backbone interact. energy: -0.364 local terms energy: -81.952913 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -16.065 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: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -235.137026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.137026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.137026 (E_RNA) where: Base-Base interactions energy: -146.346 where: short stacking energy: -65.114 Base-Backbone interact. energy: -0.452 local terms energy: -88.338597 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -230.509784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.509784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.509784 (E_RNA) where: Base-Base interactions energy: -149.088 where: short stacking energy: -68.030 Base-Backbone interact. energy: -0.054 local terms energy: -81.367291 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -12.248 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: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -227.464300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.464300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.464300 (E_RNA) where: Base-Base interactions energy: -146.413 where: short stacking energy: -72.205 Base-Backbone interact. energy: -0.131 local terms energy: -80.920019 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -25.086 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: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -155.847174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.847174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.847174 (E_RNA) where: Base-Base interactions energy: -91.293 where: short stacking energy: -42.328 Base-Backbone interact. energy: -0.116 local terms energy: -64.438132 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -0.747 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: 432 Temperature: 1.150000 Total energy: -128.143455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.143455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.143455 (E_RNA) where: Base-Base interactions energy: -68.756 where: short stacking energy: -46.431 Base-Backbone interact. energy: -0.449 local terms energy: -58.938593 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -5.865 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: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -110.584988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.584988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.584988 (E_RNA) where: Base-Base interactions energy: -67.889 where: short stacking energy: -40.641 Base-Backbone interact. energy: -0.324 local terms energy: -42.372067 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -3.577 tors. eta vs tors. theta energy: 1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -96.301254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.301254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.301254 (E_RNA) where: Base-Base interactions energy: -31.140 where: short stacking energy: -27.725 Base-Backbone interact. energy: 0.004 local terms energy: -65.165516 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -93.773221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.773221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.773221 (E_RNA) where: Base-Base interactions energy: -37.692 where: short stacking energy: -34.595 Base-Backbone interact. energy: 0.179 local terms energy: -56.260417 where: bonds (distance) C4'-P energy: -9.872 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -5.698 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: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -77.774868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.774868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.774868 (E_RNA) where: Base-Base interactions energy: -20.745 where: short stacking energy: -16.615 Base-Backbone interact. energy: -0.197 local terms energy: -56.832719 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: 2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -265.909257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.909257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.909257 (E_RNA) where: Base-Base interactions energy: -185.738 where: short stacking energy: -66.950 Base-Backbone interact. energy: 1.906 local terms energy: -82.077640 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -243.098699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.098699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.098699 (E_RNA) where: Base-Base interactions energy: -156.218 where: short stacking energy: -65.345 Base-Backbone interact. energy: -0.121 local terms energy: -86.759577 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -239.344197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.344197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.344197 (E_RNA) where: Base-Base interactions energy: -150.222 where: short stacking energy: -71.343 Base-Backbone interact. energy: -0.003 local terms energy: -89.119097 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -218.694973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.694973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.694973 (E_RNA) where: Base-Base interactions energy: -126.277 where: short stacking energy: -64.000 Base-Backbone interact. energy: -0.117 local terms energy: -92.300416 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -23.879 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: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -132.921762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.921762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.921762 (E_RNA) where: Base-Base interactions energy: -67.262 where: short stacking energy: -38.891 Base-Backbone interact. energy: -0.173 local terms energy: -65.487483 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -110.296915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.296915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.296915 (E_RNA) where: Base-Base interactions energy: -40.505 where: short stacking energy: -34.741 Base-Backbone interact. energy: -0.180 local terms energy: -69.611594 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -116.081314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.081314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.081314 (E_RNA) where: Base-Base interactions energy: -51.573 where: short stacking energy: -35.167 Base-Backbone interact. energy: -1.596 local terms energy: -62.912401 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -102.997984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.997984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997984 (E_RNA) where: Base-Base interactions energy: -41.063 where: short stacking energy: -38.011 Base-Backbone interact. energy: -0.148 local terms energy: -61.787248 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -82.080333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.080333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.080333 (E_RNA) where: Base-Base interactions energy: -28.128 where: short stacking energy: -23.057 Base-Backbone interact. energy: -0.448 local terms energy: -53.504325 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: 0.035 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: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -87.015202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.015202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.015202 (E_RNA) where: Base-Base interactions energy: -29.447 where: short stacking energy: -21.418 Base-Backbone interact. energy: -0.032 local terms energy: -57.536681 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: 0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -262.792596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.792596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.792596 (E_RNA) where: Base-Base interactions energy: -187.260 where: short stacking energy: -66.464 Base-Backbone interact. energy: -1.450 local terms energy: -74.082269 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -242.839602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.839602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.839602 (E_RNA) where: Base-Base interactions energy: -157.918 where: short stacking energy: -66.942 Base-Backbone interact. energy: -1.220 local terms energy: -83.701205 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -243.498989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.498989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.498989 (E_RNA) where: Base-Base interactions energy: -152.389 where: short stacking energy: -77.167 Base-Backbone interact. energy: -0.013 local terms energy: -91.096688 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -25.221 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: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -200.411330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.411330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.411330 (E_RNA) where: Base-Base interactions energy: -118.797 where: short stacking energy: -48.518 Base-Backbone interact. energy: -0.162 local terms energy: -81.452683 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -141.505516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.505516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.505516 (E_RNA) where: Base-Base interactions energy: -75.909 where: short stacking energy: -45.576 Base-Backbone interact. energy: -0.097 local terms energy: -65.500141 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -110.536575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.536575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.536575 (E_RNA) where: Base-Base interactions energy: -51.134 where: short stacking energy: -41.178 Base-Backbone interact. energy: -0.838 local terms energy: -58.565201 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -112.239667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.239667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.239667 (E_RNA) where: Base-Base interactions energy: -58.167 where: short stacking energy: -42.724 Base-Backbone interact. energy: -0.065 local terms energy: -54.008432 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -6.048 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -11.522 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: 434 Temperature: 1.250000 Total energy: -92.849455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.849455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.849455 (E_RNA) where: Base-Base interactions energy: -43.079 where: short stacking energy: -28.711 Base-Backbone interact. energy: -0.547 local terms energy: -49.223203 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -5.199 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -102.817342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.817342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.817342 (E_RNA) where: Base-Base interactions energy: -40.930 where: short stacking energy: -28.466 Base-Backbone interact. energy: -0.013 local terms energy: -61.874168 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -84.033416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.033416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.033416 (E_RNA) where: Base-Base interactions energy: -35.540 where: short stacking energy: -34.667 Base-Backbone interact. energy: 0.655 local terms energy: -49.148591 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -274.763395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.763395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.763395 (E_RNA) where: Base-Base interactions energy: -196.126 where: short stacking energy: -64.996 Base-Backbone interact. energy: -1.403 local terms energy: -77.234551 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -13.924 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: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -240.388868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.388868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.388868 (E_RNA) where: Base-Base interactions energy: -152.193 where: short stacking energy: -72.490 Base-Backbone interact. energy: -0.168 local terms energy: -88.027914 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -235.812935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.812935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.812935 (E_RNA) where: Base-Base interactions energy: -152.102 where: short stacking energy: -69.784 Base-Backbone interact. energy: -0.167 local terms energy: -83.543939 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -8.411 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: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -203.095834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.095834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.095834 (E_RNA) where: Base-Base interactions energy: -132.406 where: short stacking energy: -43.994 Base-Backbone interact. energy: -0.170 local terms energy: -70.519767 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -9.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -113.872655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.872655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.872655 (E_RNA) where: Base-Base interactions energy: -50.259 where: short stacking energy: -39.351 Base-Backbone interact. energy: -0.099 local terms energy: -63.514047 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -111.922939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.922939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.922939 (E_RNA) where: Base-Base interactions energy: -46.836 where: short stacking energy: -35.804 Base-Backbone interact. energy: -0.241 local terms energy: -64.845353 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -100.939320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.939320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.939320 (E_RNA) where: Base-Base interactions energy: -44.152 where: short stacking energy: -24.240 Base-Backbone interact. energy: -0.300 local terms energy: -56.487770 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -92.739380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.739380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.739380 (E_RNA) where: Base-Base interactions energy: -25.514 where: short stacking energy: -25.514 Base-Backbone interact. energy: -0.141 local terms energy: -67.084636 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -89.794436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.794436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.794436 (E_RNA) where: Base-Base interactions energy: -34.669 where: short stacking energy: -30.386 Base-Backbone interact. energy: 0.369 local terms energy: -55.493955 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -5.051 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -78.605395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.605395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.605395 (E_RNA) where: Base-Base interactions energy: -19.042 where: short stacking energy: -19.040 Base-Backbone interact. energy: -0.324 local terms energy: -59.239231 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -254.635559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.635559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.635559 (E_RNA) where: Base-Base interactions energy: -165.086 where: short stacking energy: -77.651 Base-Backbone interact. energy: -0.084 local terms energy: -89.465568 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -261.778817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.778817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.778817 (E_RNA) where: Base-Base interactions energy: -195.074 where: short stacking energy: -62.501 Base-Backbone interact. energy: 1.220 local terms energy: -67.924815 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -232.559025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.559025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.559025 (E_RNA) where: Base-Base interactions energy: -143.076 where: short stacking energy: -68.300 Base-Backbone interact. energy: -0.523 local terms energy: -88.959959 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -203.823395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.823395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.823395 (E_RNA) where: Base-Base interactions energy: -126.945 where: short stacking energy: -55.786 Base-Backbone interact. energy: -0.095 local terms energy: -76.782794 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -108.014864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.014864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.014864 (E_RNA) where: Base-Base interactions energy: -45.507 where: short stacking energy: -27.048 Base-Backbone interact. energy: -0.252 local terms energy: -62.255653 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: 0.267 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -103.990444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.990444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.990444 (E_RNA) where: Base-Base interactions energy: -46.797 where: short stacking energy: -46.797 Base-Backbone interact. energy: -0.079 local terms energy: -57.114781 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -3.676 tors. eta vs tors. theta energy: -5.480 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: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -114.165396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.165396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.165396 (E_RNA) where: Base-Base interactions energy: -59.642 where: short stacking energy: -24.766 Base-Backbone interact. energy: -0.150 local terms energy: -54.373086 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -100.142098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.142098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.142098 (E_RNA) where: Base-Base interactions energy: -37.462 where: short stacking energy: -31.540 Base-Backbone interact. energy: -0.348 local terms energy: -62.332201 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -6.031 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: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -79.907823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.907823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.907823 (E_RNA) where: Base-Base interactions energy: -21.905 where: short stacking energy: -18.238 Base-Backbone interact. energy: -0.654 local terms energy: -57.348941 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -79.005923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.005923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.005923 (E_RNA) where: Base-Base interactions energy: -25.820 where: short stacking energy: -20.888 Base-Backbone interact. energy: 0.496 local terms energy: -53.682302 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -252.525450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.525450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.525450 (E_RNA) where: Base-Base interactions energy: -162.621 where: short stacking energy: -78.638 Base-Backbone interact. energy: -0.030 local terms energy: -89.873911 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -264.162396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.162396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.162396 (E_RNA) where: Base-Base interactions energy: -185.748 where: short stacking energy: -57.788 Base-Backbone interact. energy: -0.289 local terms energy: -78.125212 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -245.682347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.682347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.682347 (E_RNA) where: Base-Base interactions energy: -152.373 where: short stacking energy: -79.009 Base-Backbone interact. energy: -0.053 local terms energy: -93.256599 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -217.769706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.769706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.769706 (E_RNA) where: Base-Base interactions energy: -130.862 where: short stacking energy: -71.509 Base-Backbone interact. energy: 0.388 local terms energy: -87.295580 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -20.997 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: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -115.301480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.301480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.301480 (E_RNA) where: Base-Base interactions energy: -39.316 where: short stacking energy: -39.316 Base-Backbone interact. energy: -0.044 local terms energy: -75.941884 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -109.716782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.716782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.716782 (E_RNA) where: Base-Base interactions energy: -50.664 where: short stacking energy: -33.988 Base-Backbone interact. energy: -0.283 local terms energy: -58.769715 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -113.278294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.278294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.278294 (E_RNA) where: Base-Base interactions energy: -48.408 where: short stacking energy: -32.123 Base-Backbone interact. energy: -0.147 local terms energy: -64.723755 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -96.320007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.320007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.320007 (E_RNA) where: Base-Base interactions energy: -44.102 where: short stacking energy: -26.567 Base-Backbone interact. energy: 0.173 local terms energy: -52.391196 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -9.091 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -87.008346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.008346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.008346 (E_RNA) where: Base-Base interactions energy: -37.399 where: short stacking energy: -24.484 Base-Backbone interact. energy: 0.099 local terms energy: -49.708283 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -3.397 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: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -85.778749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.778749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.778749 (E_RNA) where: Base-Base interactions energy: -32.262 where: short stacking energy: -26.524 Base-Backbone interact. energy: 2.957 local terms energy: -56.473671 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: -9.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -272.755113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.755113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.755113 (E_RNA) where: Base-Base interactions energy: -190.733 where: short stacking energy: -67.819 Base-Backbone interact. energy: 0.662 local terms energy: -82.683342 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -249.603816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.603816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.603816 (E_RNA) where: Base-Base interactions energy: -154.387 where: short stacking energy: -85.150 Base-Backbone interact. energy: -0.140 local terms energy: -95.076656 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -248.364265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.364265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.364265 (E_RNA) where: Base-Base interactions energy: -163.242 where: short stacking energy: -83.330 Base-Backbone interact. energy: -0.008 local terms energy: -85.114624 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -214.959890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.959890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.959890 (E_RNA) where: Base-Base interactions energy: -138.471 where: short stacking energy: -48.167 Base-Backbone interact. energy: -0.408 local terms energy: -76.081266 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -11.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -113.762854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.762854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.762854 (E_RNA) where: Base-Base interactions energy: -51.437 where: short stacking energy: -50.269 Base-Backbone interact. energy: -0.345 local terms energy: -61.980571 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -105.522220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.522220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.522220 (E_RNA) where: Base-Base interactions energy: -54.795 where: short stacking energy: -34.532 Base-Backbone interact. energy: -0.054 local terms energy: -50.672742 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -3.324 tors. eta vs tors. theta energy: -3.071 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: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -98.818298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.818298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.818298 (E_RNA) where: Base-Base interactions energy: -31.575 where: short stacking energy: -31.575 Base-Backbone interact. energy: -0.165 local terms energy: -67.078057 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -4.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -90.467863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.467863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.467863 (E_RNA) where: Base-Base interactions energy: -37.128 where: short stacking energy: -24.878 Base-Backbone interact. energy: -0.637 local terms energy: -52.702640 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -9.632 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -3.028 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: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -91.380018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.380018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.380018 (E_RNA) where: Base-Base interactions energy: -35.439 where: short stacking energy: -36.339 Base-Backbone interact. energy: -0.018 local terms energy: -55.923198 where: bonds (distance) C4'-P energy: -8.876 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -80.197945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.197945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.197945 (E_RNA) where: Base-Base interactions energy: -34.454 where: short stacking energy: -21.066 Base-Backbone interact. energy: -0.155 local terms energy: -45.588459 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: 2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -277.716515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.716515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.716515 (E_RNA) where: Base-Base interactions energy: -192.951 where: short stacking energy: -72.405 Base-Backbone interact. energy: -0.690 local terms energy: -84.075945 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -15.978 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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -251.405996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.405996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.405996 (E_RNA) where: Base-Base interactions energy: -164.480 where: short stacking energy: -77.343 Base-Backbone interact. energy: -0.001 local terms energy: -86.924963 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -236.077877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.077877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.077877 (E_RNA) where: Base-Base interactions energy: -147.201 where: short stacking energy: -69.531 Base-Backbone interact. energy: -0.015 local terms energy: -88.862317 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -13.369 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: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -211.686312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.686312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.686312 (E_RNA) where: Base-Base interactions energy: -144.421 where: short stacking energy: -52.345 Base-Backbone interact. energy: -0.108 local terms energy: -67.156929 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -12.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -121.685527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.685527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.685527 (E_RNA) where: Base-Base interactions energy: -52.270 where: short stacking energy: -47.172 Base-Backbone interact. energy: -0.223 local terms energy: -69.192406 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -9.125 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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -121.096923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.096923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.096923 (E_RNA) where: Base-Base interactions energy: -51.279 where: short stacking energy: -43.023 Base-Backbone interact. energy: -0.179 local terms energy: -69.639225 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -10.592 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -97.105195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.105195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.105195 (E_RNA) where: Base-Base interactions energy: -34.871 where: short stacking energy: -34.871 Base-Backbone interact. energy: -0.242 local terms energy: -61.991631 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -12.100 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: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -105.890987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.890987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.890987 (E_RNA) where: Base-Base interactions energy: -47.023 where: short stacking energy: -23.522 Base-Backbone interact. energy: -0.243 local terms energy: -58.625272 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -3.108 tors. eta vs tors. theta energy: -0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -96.998788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.998788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.998788 (E_RNA) where: Base-Base interactions energy: -41.563 where: short stacking energy: -16.943 Base-Backbone interact. energy: -0.445 local terms energy: -54.990904 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: 0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -85.230236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.230236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.230236 (E_RNA) where: Base-Base interactions energy: -38.779 where: short stacking energy: -17.446 Base-Backbone interact. energy: -0.026 local terms energy: -46.425178 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -3.483 tors. eta vs tors. theta energy: 1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -253.903363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.903363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.903363 (E_RNA) where: Base-Base interactions energy: -154.369 where: short stacking energy: -81.054 Base-Backbone interact. energy: -2.086 local terms energy: -97.449307 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -26.751 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: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -266.353053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.353053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.353053 (E_RNA) where: Base-Base interactions energy: -184.346 where: short stacking energy: -65.076 Base-Backbone interact. energy: 0.513 local terms energy: -82.520569 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -234.272056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.272056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.272056 (E_RNA) where: Base-Base interactions energy: -150.680 where: short stacking energy: -70.672 Base-Backbone interact. energy: -0.074 local terms energy: -83.517783 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -196.819071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.819071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.819071 (E_RNA) where: Base-Base interactions energy: -119.669 where: short stacking energy: -54.800 Base-Backbone interact. energy: -0.207 local terms energy: -76.943636 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -11.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -112.058271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.058271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.058271 (E_RNA) where: Base-Base interactions energy: -45.038 where: short stacking energy: -45.038 Base-Backbone interact. energy: 1.253 local terms energy: -68.273361 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -12.333 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: 440 Temperature: 1.150000 Total energy: -126.621484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.621484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.621484 (E_RNA) where: Base-Base interactions energy: -54.443 where: short stacking energy: -36.909 Base-Backbone interact. energy: -0.252 local terms energy: -71.926171 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -111.068106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.068106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.068106 (E_RNA) where: Base-Base interactions energy: -47.412 where: short stacking energy: -39.339 Base-Backbone interact. energy: 0.263 local terms energy: -63.919041 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -8.100 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -101.896898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.896898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.896898 (E_RNA) where: Base-Base interactions energy: -42.890 where: short stacking energy: -39.504 Base-Backbone interact. energy: -1.378 local terms energy: -57.628812 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -2.881 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -100.242052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.242052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.242052 (E_RNA) where: Base-Base interactions energy: -36.745 where: short stacking energy: -23.290 Base-Backbone interact. energy: -0.081 local terms energy: -63.415865 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -79.839846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.839846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.839846 (E_RNA) where: Base-Base interactions energy: -23.653 where: short stacking energy: -23.642 Base-Backbone interact. energy: -0.293 local terms energy: -55.893649 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -251.659674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.659674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.659674 (E_RNA) where: Base-Base interactions energy: -152.868 where: short stacking energy: -79.291 Base-Backbone interact. energy: -0.025 local terms energy: -98.766900 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -26.534 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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -264.595735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.595735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.595735 (E_RNA) where: Base-Base interactions energy: -187.203 where: short stacking energy: -68.534 Base-Backbone interact. energy: -0.737 local terms energy: -76.655808 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -231.681769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.681769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.681769 (E_RNA) where: Base-Base interactions energy: -139.816 where: short stacking energy: -74.322 Base-Backbone interact. energy: 0.242 local terms energy: -92.107463 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -27.336 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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -194.528448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.528448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.528448 (E_RNA) where: Base-Base interactions energy: -121.499 where: short stacking energy: -54.665 Base-Backbone interact. energy: -0.006 local terms energy: -73.023715 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -123.143354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.143354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.143354 (E_RNA) where: Base-Base interactions energy: -55.859 where: short stacking energy: -40.854 Base-Backbone interact. energy: -0.714 local terms energy: -66.569741 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -117.618555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.618555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.618555 (E_RNA) where: Base-Base interactions energy: -51.024 where: short stacking energy: -33.778 Base-Backbone interact. energy: -0.126 local terms energy: -66.468657 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -12.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -100.278807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.278807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.278807 (E_RNA) where: Base-Base interactions energy: -39.662 where: short stacking energy: -29.831 Base-Backbone interact. energy: 0.409 local terms energy: -61.025320 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -98.330923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.330923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.330923 (E_RNA) where: Base-Base interactions energy: -33.938 where: short stacking energy: -31.042 Base-Backbone interact. energy: -0.185 local terms energy: -64.208443 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -95.942715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.942715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.942715 (E_RNA) where: Base-Base interactions energy: -43.938 where: short stacking energy: -26.994 Base-Backbone interact. energy: -1.248 local terms energy: -50.757506 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -1.908 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -85.436549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.436549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.436549 (E_RNA) where: Base-Base interactions energy: -24.814 where: short stacking energy: -24.341 Base-Backbone interact. energy: -0.393 local terms energy: -60.230231 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -7.656 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: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -265.543316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.543316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.543316 (E_RNA) where: Base-Base interactions energy: -183.156 where: short stacking energy: -66.734 Base-Backbone interact. energy: -0.565 local terms energy: -81.821900 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -16.606 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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -247.037397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.037397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.037397 (E_RNA) where: Base-Base interactions energy: -152.131 where: short stacking energy: -72.594 Base-Backbone interact. energy: -0.001 local terms energy: -94.905158 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -233.552848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.552848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.552848 (E_RNA) where: Base-Base interactions energy: -147.944 where: short stacking energy: -68.865 Base-Backbone interact. energy: -0.087 local terms energy: -85.521731 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -208.034650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.034650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.034650 (E_RNA) where: Base-Base interactions energy: -123.451 where: short stacking energy: -60.913 Base-Backbone interact. energy: -0.045 local terms energy: -84.539493 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -20.971 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: 442 Temperature: 1.100000 Total energy: -116.247997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.247997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.247997 (E_RNA) where: Base-Base interactions energy: -44.329 where: short stacking energy: -39.048 Base-Backbone interact. energy: -0.021 local terms energy: -71.897810 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -11.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -109.329552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.329552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.329552 (E_RNA) where: Base-Base interactions energy: -47.934 where: short stacking energy: -32.754 Base-Backbone interact. energy: 0.932 local terms energy: -62.327438 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -101.820909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.820909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.820909 (E_RNA) where: Base-Base interactions energy: -32.089 where: short stacking energy: -29.419 Base-Backbone interact. energy: 0.553 local terms energy: -70.285079 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -92.722243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.722243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.722243 (E_RNA) where: Base-Base interactions energy: -37.183 where: short stacking energy: -37.183 Base-Backbone interact. energy: -0.791 local terms energy: -54.748544 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -83.526424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.526424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.526424 (E_RNA) where: Base-Base interactions energy: -25.331 where: short stacking energy: -24.454 Base-Backbone interact. energy: -0.250 local terms energy: -57.945710 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -1.822 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: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -91.223149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.223149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.223149 (E_RNA) where: Base-Base interactions energy: -40.249 where: short stacking energy: -28.705 Base-Backbone interact. energy: -0.136 local terms energy: -50.838319 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -2.385 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: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -261.931828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.931828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.931828 (E_RNA) where: Base-Base interactions energy: -174.934 where: short stacking energy: -66.963 Base-Backbone interact. energy: -2.426 local terms energy: -84.571673 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -10.530 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: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -231.159359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.159359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.159359 (E_RNA) where: Base-Base interactions energy: -137.568 where: short stacking energy: -71.891 Base-Backbone interact. energy: -0.120 local terms energy: -93.472301 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -24.728 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: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -241.204616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.204616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.204616 (E_RNA) where: Base-Base interactions energy: -150.915 where: short stacking energy: -75.924 Base-Backbone interact. energy: -0.017 local terms energy: -90.272870 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -210.912112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.912112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.912112 (E_RNA) where: Base-Base interactions energy: -129.858 where: short stacking energy: -58.912 Base-Backbone interact. energy: 0.040 local terms energy: -81.094145 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -121.631540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.631540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.631540 (E_RNA) where: Base-Base interactions energy: -45.408 where: short stacking energy: -44.346 Base-Backbone interact. energy: 0.104 local terms energy: -76.327200 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -11.604 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: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -103.137422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.137422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.137422 (E_RNA) where: Base-Base interactions energy: -46.790 where: short stacking energy: -30.134 Base-Backbone interact. energy: -0.165 local terms energy: -56.182467 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -10.639 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: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -95.812899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.812899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.812899 (E_RNA) where: Base-Base interactions energy: -30.587 where: short stacking energy: -27.607 Base-Backbone interact. energy: -0.290 local terms energy: -64.936495 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -3.529 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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -104.752761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.752761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.752761 (E_RNA) where: Base-Base interactions energy: -36.461 where: short stacking energy: -29.964 Base-Backbone interact. energy: 0.701 local terms energy: -68.993090 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -89.717585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.717585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.717585 (E_RNA) where: Base-Base interactions energy: -29.090 where: short stacking energy: -23.347 Base-Backbone interact. energy: -0.350 local terms energy: -60.277976 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -90.005768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.005768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.005768 (E_RNA) where: Base-Base interactions energy: -35.162 where: short stacking energy: -30.453 Base-Backbone interact. energy: -0.145 local terms energy: -54.698283 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -0.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -246.535140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.535140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.535140 (E_RNA) where: Base-Base interactions energy: -152.325 where: short stacking energy: -72.109 Base-Backbone interact. energy: -0.156 local terms energy: -94.054383 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -261.011526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.011526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.011526 (E_RNA) where: Base-Base interactions energy: -172.703 where: short stacking energy: -72.000 Base-Backbone interact. energy: -0.458 local terms energy: -87.850471 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -211.948122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.948122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.948122 (E_RNA) where: Base-Base interactions energy: -134.782 where: short stacking energy: -60.375 Base-Backbone interact. energy: -0.245 local terms energy: -76.920543 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -233.966833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.966833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.966833 (E_RNA) where: Base-Base interactions energy: -145.346 where: short stacking energy: -74.425 Base-Backbone interact. energy: -0.545 local terms energy: -88.074954 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -115.571902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.571902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.571902 (E_RNA) where: Base-Base interactions energy: -45.868 where: short stacking energy: -42.889 Base-Backbone interact. energy: -0.104 local terms energy: -69.599802 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -105.235522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.235522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.235522 (E_RNA) where: Base-Base interactions energy: -48.524 where: short stacking energy: -36.487 Base-Backbone interact. energy: 0.328 local terms energy: -57.039724 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -9.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -102.530411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.530411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.530411 (E_RNA) where: Base-Base interactions energy: -33.957 where: short stacking energy: -32.209 Base-Backbone interact. energy: -0.896 local terms energy: -67.676931 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -116.393244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.393244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.393244 (E_RNA) where: Base-Base interactions energy: -51.396 where: short stacking energy: -34.286 Base-Backbone interact. energy: -0.246 local terms energy: -64.751325 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -4.821 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: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -92.683642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.683642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.683642 (E_RNA) where: Base-Base interactions energy: -35.041 where: short stacking energy: -17.133 Base-Backbone interact. energy: 0.342 local terms energy: -57.984486 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: 0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -89.001754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.001754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.001754 (E_RNA) where: Base-Base interactions energy: -28.449 where: short stacking energy: -24.797 Base-Backbone interact. energy: 1.970 local terms energy: -62.522591 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -246.163213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.163213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.163213 (E_RNA) where: Base-Base interactions energy: -145.736 where: short stacking energy: -74.863 Base-Backbone interact. energy: -0.094 local terms energy: -100.333639 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -28.316 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: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -266.913025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.913025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.913025 (E_RNA) where: Base-Base interactions energy: -174.686 where: short stacking energy: -78.899 Base-Backbone interact. energy: -0.536 local terms energy: -91.690965 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -227.633476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.633476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.633476 (E_RNA) where: Base-Base interactions energy: -144.077 where: short stacking energy: -54.827 Base-Backbone interact. energy: -0.351 local terms energy: -83.205423 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -229.906770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.906770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.906770 (E_RNA) where: Base-Base interactions energy: -149.646 where: short stacking energy: -79.373 Base-Backbone interact. energy: -0.006 local terms energy: -80.254671 where: bonds (distance) C4'-P energy: -9.566 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -107.536987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.536987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.536987 (E_RNA) where: Base-Base interactions energy: -44.409 where: short stacking energy: -44.098 Base-Backbone interact. energy: 0.801 local terms energy: -63.928634 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -146.253763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.253763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.253763 (E_RNA) where: Base-Base interactions energy: -78.818 where: short stacking energy: -56.042 Base-Backbone interact. energy: -0.043 local terms energy: -67.392581 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -103.779712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.779712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.779712 (E_RNA) where: Base-Base interactions energy: -39.186 where: short stacking energy: -38.907 Base-Backbone interact. energy: -0.110 local terms energy: -64.483786 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -3.399 tors. eta vs tors. theta energy: -9.593 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: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -91.194251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.194251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.194251 (E_RNA) where: Base-Base interactions energy: -28.752 where: short stacking energy: -27.311 Base-Backbone interact. energy: -0.113 local terms energy: -62.329394 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -81.810421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.810421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.810421 (E_RNA) where: Base-Base interactions energy: -28.832 where: short stacking energy: -21.470 Base-Backbone interact. energy: 0.425 local terms energy: -53.403834 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -9.483 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -85.924846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.924846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.924846 (E_RNA) where: Base-Base interactions energy: -39.872 where: short stacking energy: -31.049 Base-Backbone interact. energy: -0.155 local terms energy: -45.897508 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -4.818 tors. eta vs tors. theta energy: 0.342 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: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -270.749717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.749717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.749717 (E_RNA) where: Base-Base interactions energy: -178.909 where: short stacking energy: -76.393 Base-Backbone interact. energy: 0.176 local terms energy: -92.017173 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -237.387183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.387183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.387183 (E_RNA) where: Base-Base interactions energy: -152.981 where: short stacking energy: -78.949 Base-Backbone interact. energy: -0.002 local terms energy: -84.404425 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -23.974 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: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -239.174967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.174967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.174967 (E_RNA) where: Base-Base interactions energy: -158.553 where: short stacking energy: -81.193 Base-Backbone interact. energy: -0.001 local terms energy: -80.621027 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -225.534197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.534197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.534197 (E_RNA) where: Base-Base interactions energy: -145.860 where: short stacking energy: -69.228 Base-Backbone interact. energy: -0.139 local terms energy: -79.535320 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -17.913 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: 446 Temperature: 1.100000 Total energy: -176.327686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.327686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.327686 (E_RNA) where: Base-Base interactions energy: -97.834 where: short stacking energy: -49.918 Base-Backbone interact. energy: -0.093 local terms energy: -78.400026 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -12.618 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: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -98.823438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.823438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.823438 (E_RNA) where: Base-Base interactions energy: -34.425 where: short stacking energy: -34.411 Base-Backbone interact. energy: -0.074 local terms energy: -64.324003 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -11.404 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: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -99.154736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.154736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.154736 (E_RNA) where: Base-Base interactions energy: -50.695 where: short stacking energy: -32.287 Base-Backbone interact. energy: -1.282 local terms energy: -47.177757 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -9.711 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -86.792755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.792755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.792755 (E_RNA) where: Base-Base interactions energy: -28.991 where: short stacking energy: -16.340 Base-Backbone interact. energy: -0.253 local terms energy: -57.548765 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -9.840 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: 1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -82.757645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.757645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.757645 (E_RNA) where: Base-Base interactions energy: -26.911 where: short stacking energy: -18.449 Base-Backbone interact. energy: 0.231 local terms energy: -56.077245 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: 2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -80.917421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.917421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.917421 (E_RNA) where: Base-Base interactions energy: -36.741 where: short stacking energy: -25.830 Base-Backbone interact. energy: 0.020 local terms energy: -44.196339 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -5.361 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -266.638521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.638521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.638521 (E_RNA) where: Base-Base interactions energy: -183.635 where: short stacking energy: -78.747 Base-Backbone interact. energy: -0.235 local terms energy: -82.767643 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -21.730 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: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -243.915998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.915998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.915998 (E_RNA) where: Base-Base interactions energy: -150.196 where: short stacking energy: -79.452 Base-Backbone interact. energy: -0.061 local terms energy: -93.658396 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -238.292527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.292527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.292527 (E_RNA) where: Base-Base interactions energy: -149.837 where: short stacking energy: -73.094 Base-Backbone interact. energy: -0.016 local terms energy: -88.439868 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -173.951471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.951471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.951471 (E_RNA) where: Base-Base interactions energy: -96.668 where: short stacking energy: -49.974 Base-Backbone interact. energy: -0.617 local terms energy: -76.666168 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -10.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -196.202183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.202183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.202183 (E_RNA) where: Base-Base interactions energy: -116.207 where: short stacking energy: -51.608 Base-Backbone interact. energy: -0.303 local terms energy: -79.691866 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -13.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -101.804891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.804891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.804891 (E_RNA) where: Base-Base interactions energy: -40.548 where: short stacking energy: -39.038 Base-Backbone interact. energy: -0.370 local terms energy: -60.886626 where: bonds (distance) C4'-P energy: -9.414 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -92.544163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.544163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.544163 (E_RNA) where: Base-Base interactions energy: -38.780 where: short stacking energy: -22.181 Base-Backbone interact. energy: 0.741 local terms energy: -54.505256 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: 4.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -96.765357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.765357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.765357 (E_RNA) where: Base-Base interactions energy: -38.037 where: short stacking energy: -32.910 Base-Backbone interact. energy: -0.164 local terms energy: -58.564180 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -85.695604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.695604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.695604 (E_RNA) where: Base-Base interactions energy: -29.600 where: short stacking energy: -25.192 Base-Backbone interact. energy: -0.562 local terms energy: -55.534129 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -7.445 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -81.455716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.455716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.455716 (E_RNA) where: Base-Base interactions energy: -22.246 where: short stacking energy: -21.660 Base-Backbone interact. energy: -0.069 local terms energy: -59.139877 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -3.156 tors. eta vs tors. theta energy: -3.048 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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -270.817480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.817480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.817480 (E_RNA) where: Base-Base interactions energy: -180.963 where: short stacking energy: -77.120 Base-Backbone interact. energy: -0.386 local terms energy: -89.468483 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -249.880502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.880502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.880502 (E_RNA) where: Base-Base interactions energy: -152.065 where: short stacking energy: -77.601 Base-Backbone interact. energy: -0.006 local terms energy: -97.810165 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -237.730101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.730101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.730101 (E_RNA) where: Base-Base interactions energy: -152.477 where: short stacking energy: -60.552 Base-Backbone interact. energy: -0.150 local terms energy: -85.102825 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -164.372981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.372981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.372981 (E_RNA) where: Base-Base interactions energy: -96.812 where: short stacking energy: -44.685 Base-Backbone interact. energy: -0.871 local terms energy: -66.689960 where: bonds (distance) C4'-P energy: -10.015 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -8.562 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: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -203.035093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.035093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.035093 (E_RNA) where: Base-Base interactions energy: -132.305 where: short stacking energy: -48.972 Base-Backbone interact. energy: -1.068 local terms energy: -69.662723 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -10.963 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -12.189 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: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -114.419981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.419981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.419981 (E_RNA) where: Base-Base interactions energy: -61.945 where: short stacking energy: -38.168 Base-Backbone interact. energy: -0.294 local terms energy: -52.181407 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -3.246 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: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -108.277904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.277904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.277904 (E_RNA) where: Base-Base interactions energy: -52.024 where: short stacking energy: -32.793 Base-Backbone interact. energy: 0.064 local terms energy: -56.318522 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -2.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -108.807134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.807134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.807134 (E_RNA) where: Base-Base interactions energy: -45.328 where: short stacking energy: -23.920 Base-Backbone interact. energy: -0.613 local terms energy: -62.866006 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -9.860 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -4.785 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: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -99.633923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.633923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.633923 (E_RNA) where: Base-Base interactions energy: -38.393 where: short stacking energy: -25.743 Base-Backbone interact. energy: -0.166 local terms energy: -61.074957 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: 1.615 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: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -84.461275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.461275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.461275 (E_RNA) where: Base-Base interactions energy: -30.564 where: short stacking energy: -24.974 Base-Backbone interact. energy: -0.043 local terms energy: -53.854177 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: 2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -275.298568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.298568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.298568 (E_RNA) where: Base-Base interactions energy: -183.684 where: short stacking energy: -79.220 Base-Backbone interact. energy: -1.093 local terms energy: -90.521396 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -250.486387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.486387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.486387 (E_RNA) where: Base-Base interactions energy: -160.962 where: short stacking energy: -72.135 Base-Backbone interact. energy: -0.142 local terms energy: -89.381625 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -23.746 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: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -232.548529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.548529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.548529 (E_RNA) where: Base-Base interactions energy: -146.660 where: short stacking energy: -70.714 Base-Backbone interact. energy: -0.092 local terms energy: -85.796635 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -11.239 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: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -206.460373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.460373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.460373 (E_RNA) where: Base-Base interactions energy: -129.976 where: short stacking energy: -63.939 Base-Backbone interact. energy: -0.069 local terms energy: -76.415234 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -166.135377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.135377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.135377 (E_RNA) where: Base-Base interactions energy: -89.222 where: short stacking energy: -46.783 Base-Backbone interact. energy: -0.101 local terms energy: -76.812825 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -14.146 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: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -115.453958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.453958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.453958 (E_RNA) where: Base-Base interactions energy: -46.496 where: short stacking energy: -36.870 Base-Backbone interact. energy: -0.156 local terms energy: -68.802174 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -102.272865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.272865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.272865 (E_RNA) where: Base-Base interactions energy: -39.098 where: short stacking energy: -30.053 Base-Backbone interact. energy: 0.440 local terms energy: -63.614111 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -9.290 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -6.452 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: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -97.403915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.403915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.403915 (E_RNA) where: Base-Base interactions energy: -32.075 where: short stacking energy: -32.075 Base-Backbone interact. energy: -0.124 local terms energy: -65.204346 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -6.680 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: 449 Temperature: 1.300000 Total energy: -93.819193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.819193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.819193 (E_RNA) where: Base-Base interactions energy: -40.069 where: short stacking energy: -31.061 Base-Backbone interact. energy: -0.257 local terms energy: -53.493842 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -83.310736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.310736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.310736 (E_RNA) where: Base-Base interactions energy: -27.787 where: short stacking energy: -16.604 Base-Backbone interact. energy: -0.430 local terms energy: -55.093160 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -9.992 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -264.497163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.497163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.497163 (E_RNA) where: Base-Base interactions energy: -176.366 where: short stacking energy: -72.425 Base-Backbone interact. energy: -0.434 local terms energy: -87.697042 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -241.575576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.575576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.575576 (E_RNA) where: Base-Base interactions energy: -149.664 where: short stacking energy: -72.050 Base-Backbone interact. energy: -0.001 local terms energy: -91.910296 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -227.454411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.454411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.454411 (E_RNA) where: Base-Base interactions energy: -148.499 where: short stacking energy: -75.310 Base-Backbone interact. energy: 0.000 local terms energy: -78.955326 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -8.510 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: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -217.869083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.869083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.869083 (E_RNA) where: Base-Base interactions energy: -131.558 where: short stacking energy: -55.951 Base-Backbone interact. energy: -0.061 local terms energy: -86.250275 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -197.316637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.316637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.316637 (E_RNA) where: Base-Base interactions energy: -117.644 where: short stacking energy: -61.013 Base-Backbone interact. energy: -0.104 local terms energy: -79.568305 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -16.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -107.205443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.205443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.205443 (E_RNA) where: Base-Base interactions energy: -42.324 where: short stacking energy: -32.871 Base-Backbone interact. energy: 2.876 local terms energy: -67.757610 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -3.135 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: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -100.661155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.661155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.661155 (E_RNA) where: Base-Base interactions energy: -36.339 where: short stacking energy: -36.339 Base-Backbone interact. energy: -0.167 local terms energy: -64.155129 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -92.055512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.055512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.055512 (E_RNA) where: Base-Base interactions energy: -32.878 where: short stacking energy: -27.961 Base-Backbone interact. energy: -0.454 local terms energy: -58.723578 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: 0.743 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: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -81.319197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.319197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.319197 (E_RNA) where: Base-Base interactions energy: -26.338 where: short stacking energy: -26.338 Base-Backbone interact. energy: -0.352 local terms energy: -54.628566 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -83.636312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.636312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.636312 (E_RNA) where: Base-Base interactions energy: -32.189 where: short stacking energy: -21.485 Base-Backbone interact. energy: -0.058 local terms energy: -51.389561 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: 2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -269.495972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.495972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.495972 (E_RNA) where: Base-Base interactions energy: -180.720 where: short stacking energy: -76.442 Base-Backbone interact. energy: -1.233 local terms energy: -87.542592 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -237.693017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.693017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.693017 (E_RNA) where: Base-Base interactions energy: -151.859 where: short stacking energy: -62.522 Base-Backbone interact. energy: -0.241 local terms energy: -85.593743 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -237.661776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.661776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.661776 (E_RNA) where: Base-Base interactions energy: -150.474 where: short stacking energy: -70.844 Base-Backbone interact. energy: -0.015 local terms energy: -87.173238 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -24.161 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: 451 Temperature: 1.050000 Total energy: -235.596331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.596331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.596331 (E_RNA) where: Base-Base interactions energy: -146.215 where: short stacking energy: -78.240 Base-Backbone interact. energy: -0.160 local terms energy: -89.221511 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -160.241182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.241182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.241182 (E_RNA) where: Base-Base interactions energy: -89.753 where: short stacking energy: -51.540 Base-Backbone interact. energy: -0.339 local terms energy: -70.148744 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -13.689 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: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -112.248442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.248442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.248442 (E_RNA) where: Base-Base interactions energy: -48.778 where: short stacking energy: -26.714 Base-Backbone interact. energy: 0.139 local terms energy: -63.609239 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -103.363728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.363728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.363728 (E_RNA) where: Base-Base interactions energy: -32.813 where: short stacking energy: -32.526 Base-Backbone interact. energy: -0.109 local terms energy: -70.441518 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -8.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -111.735129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.735129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.735129 (E_RNA) where: Base-Base interactions energy: -66.253 where: short stacking energy: -30.244 Base-Backbone interact. energy: 0.964 local terms energy: -46.445720 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -95.326562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.326562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.326562 (E_RNA) where: Base-Base interactions energy: -44.274 where: short stacking energy: -21.370 Base-Backbone interact. energy: -0.237 local terms energy: -50.814704 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: 1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -81.592895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.592895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.592895 (E_RNA) where: Base-Base interactions energy: -36.866 where: short stacking energy: -30.542 Base-Backbone interact. energy: -0.411 local terms energy: -44.315666 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -239.491522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.491522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.491522 (E_RNA) where: Base-Base interactions energy: -152.074 where: short stacking energy: -69.088 Base-Backbone interact. energy: -0.578 local terms energy: -86.838736 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -264.397313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.397313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.397313 (E_RNA) where: Base-Base interactions energy: -180.406 where: short stacking energy: -72.109 Base-Backbone interact. energy: 0.758 local terms energy: -84.749660 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -15.890 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: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -244.454003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.454003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.454003 (E_RNA) where: Base-Base interactions energy: -148.234 where: short stacking energy: -80.419 Base-Backbone interact. energy: -0.003 local terms energy: -96.216953 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -240.879231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.879231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.879231 (E_RNA) where: Base-Base interactions energy: -153.307 where: short stacking energy: -72.975 Base-Backbone interact. energy: -0.042 local terms energy: -87.530533 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -22.622 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: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -145.862154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.862154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.862154 (E_RNA) where: Base-Base interactions energy: -76.214 where: short stacking energy: -44.817 Base-Backbone interact. energy: -0.139 local terms energy: -69.509101 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -9.393 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: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -106.918728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.918728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.918728 (E_RNA) where: Base-Base interactions energy: -47.620 where: short stacking energy: -18.707 Base-Backbone interact. energy: -0.178 local terms energy: -59.119862 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: 5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -95.999430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.999430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.999430 (E_RNA) where: Base-Base interactions energy: -35.964 where: short stacking energy: -36.132 Base-Backbone interact. energy: -2.356 local terms energy: -57.679986 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -7.856 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -87.450236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.450236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.450236 (E_RNA) where: Base-Base interactions energy: -32.732 where: short stacking energy: -32.732 Base-Backbone interact. energy: -0.350 local terms energy: -54.367707 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -98.128641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.128641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.128641 (E_RNA) where: Base-Base interactions energy: -43.267 where: short stacking energy: -23.058 Base-Backbone interact. energy: 0.526 local terms energy: -55.387770 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -6.462 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -94.387563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.387563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.387563 (E_RNA) where: Base-Base interactions energy: -39.838 where: short stacking energy: -26.558 Base-Backbone interact. energy: -0.433 local terms energy: -54.116360 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -257.397946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.397946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.397946 (E_RNA) where: Base-Base interactions energy: -166.777 where: short stacking energy: -66.577 Base-Backbone interact. energy: 0.916 local terms energy: -91.537479 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -239.331717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.331717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.331717 (E_RNA) where: Base-Base interactions energy: -154.912 where: short stacking energy: -65.753 Base-Backbone interact. energy: -0.031 local terms energy: -84.388444 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -254.420346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.420346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.420346 (E_RNA) where: Base-Base interactions energy: -168.355 where: short stacking energy: -68.719 Base-Backbone interact. energy: -0.467 local terms energy: -85.598644 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -229.612065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.612065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.612065 (E_RNA) where: Base-Base interactions energy: -140.364 where: short stacking energy: -71.566 Base-Backbone interact. energy: 0.193 local terms energy: -89.441194 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -23.187 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: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -154.553644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.553644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.553644 (E_RNA) where: Base-Base interactions energy: -86.303 where: short stacking energy: -44.968 Base-Backbone interact. energy: -0.238 local terms energy: -68.012278 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -111.114435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.114435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.114435 (E_RNA) where: Base-Base interactions energy: -60.545 where: short stacking energy: -22.395 Base-Backbone interact. energy: -1.050 local terms energy: -49.519280 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: 3.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -111.366194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.366194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.366194 (E_RNA) where: Base-Base interactions energy: -45.554 where: short stacking energy: -43.787 Base-Backbone interact. energy: -0.028 local terms energy: -65.783893 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -91.890778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.890778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.890778 (E_RNA) where: Base-Base interactions energy: -34.988 where: short stacking energy: -21.468 Base-Backbone interact. energy: -0.127 local terms energy: -56.775136 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -2.597 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: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -97.164948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.164948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.164948 (E_RNA) where: Base-Base interactions energy: -36.076 where: short stacking energy: -36.076 Base-Backbone interact. energy: 0.563 local terms energy: -61.652013 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -92.907327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.907327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.907327 (E_RNA) where: Base-Base interactions energy: -43.535 where: short stacking energy: -26.698 Base-Backbone interact. energy: 2.319 local terms energy: -51.690545 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -9.906 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -246.234908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.234908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.234908 (E_RNA) where: Base-Base interactions energy: -156.565 where: short stacking energy: -77.465 Base-Backbone interact. energy: 0.119 local terms energy: -89.789001 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -252.518637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.518637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.518637 (E_RNA) where: Base-Base interactions energy: -164.994 where: short stacking energy: -64.178 Base-Backbone interact. energy: -0.209 local terms energy: -87.315006 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -20.298 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: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -261.004048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.004048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.004048 (E_RNA) where: Base-Base interactions energy: -174.377 where: short stacking energy: -77.197 Base-Backbone interact. energy: 1.369 local terms energy: -87.996406 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -240.406473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.406473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.406473 (E_RNA) where: Base-Base interactions energy: -151.040 where: short stacking energy: -68.762 Base-Backbone interact. energy: -0.101 local terms energy: -89.265643 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -155.203301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.203301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.203301 (E_RNA) where: Base-Base interactions energy: -84.088 where: short stacking energy: -35.402 Base-Backbone interact. energy: -0.381 local terms energy: -70.734177 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -12.362 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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -114.508037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.508037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.508037 (E_RNA) where: Base-Base interactions energy: -48.574 where: short stacking energy: -30.561 Base-Backbone interact. energy: 1.655 local terms energy: -67.588893 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -7.280 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: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -96.183886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.183886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.183886 (E_RNA) where: Base-Base interactions energy: -32.197 where: short stacking energy: -29.207 Base-Backbone interact. energy: -0.530 local terms energy: -63.456228 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -1.358 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: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -92.756840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.756840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.756840 (E_RNA) where: Base-Base interactions energy: -31.064 where: short stacking energy: -23.172 Base-Backbone interact. energy: -0.307 local terms energy: -61.385803 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -83.211917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.211917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.211917 (E_RNA) where: Base-Base interactions energy: -27.827 where: short stacking energy: -24.434 Base-Backbone interact. energy: 1.800 local terms energy: -57.185266 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: 0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -86.934399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.934399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.934399 (E_RNA) where: Base-Base interactions energy: -41.489 where: short stacking energy: -28.318 Base-Backbone interact. energy: -0.328 local terms energy: -45.117935 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -10.599 flat angles P-C4'-P energy: -0.790 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: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -249.795120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.795120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.795120 (E_RNA) where: Base-Base interactions energy: -155.522 where: short stacking energy: -71.870 Base-Backbone interact. energy: -0.010 local terms energy: -94.263191 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -259.916113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.916113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.916113 (E_RNA) where: Base-Base interactions energy: -175.454 where: short stacking energy: -65.457 Base-Backbone interact. energy: -0.044 local terms energy: -84.417573 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -17.578 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -246.246562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.246562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.246562 (E_RNA) where: Base-Base interactions energy: -166.947 where: short stacking energy: -71.023 Base-Backbone interact. energy: -0.529 local terms energy: -78.770897 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -228.934175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.934175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.934175 (E_RNA) where: Base-Base interactions energy: -135.725 where: short stacking energy: -74.416 Base-Backbone interact. energy: -0.083 local terms energy: -93.125698 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -153.369409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.369409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.369409 (E_RNA) where: Base-Base interactions energy: -81.773 where: short stacking energy: -41.529 Base-Backbone interact. energy: -0.199 local terms energy: -71.397272 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -13.018 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: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -125.057102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.057102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.057102 (E_RNA) where: Base-Base interactions energy: -63.925 where: short stacking energy: -20.168 Base-Backbone interact. energy: -0.145 local terms energy: -60.987709 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -2.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -112.573160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.573160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.573160 (E_RNA) where: Base-Base interactions energy: -52.323 where: short stacking energy: -37.279 Base-Backbone interact. energy: -0.546 local terms energy: -59.704606 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -102.994581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.994581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.994581 (E_RNA) where: Base-Base interactions energy: -37.354 where: short stacking energy: -26.840 Base-Backbone interact. energy: 0.140 local terms energy: -65.780407 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -3.930 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: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -94.610938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.610938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.610938 (E_RNA) where: Base-Base interactions energy: -29.358 where: short stacking energy: -29.358 Base-Backbone interact. energy: -0.384 local terms energy: -64.868830 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -81.475844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.475844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.475844 (E_RNA) where: Base-Base interactions energy: -31.430 where: short stacking energy: -22.357 Base-Backbone interact. energy: -0.111 local terms energy: -49.934059 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -10.999 flat angles P-C4'-P energy: -4.241 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -274.628234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.628234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.628234 (E_RNA) where: Base-Base interactions energy: -181.383 where: short stacking energy: -71.884 Base-Backbone interact. energy: -0.285 local terms energy: -92.959980 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -247.539580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.539580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.539580 (E_RNA) where: Base-Base interactions energy: -150.808 where: short stacking energy: -75.893 Base-Backbone interact. energy: -0.000 local terms energy: -96.730838 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -14.872 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: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -235.408123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.408123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.408123 (E_RNA) where: Base-Base interactions energy: -154.464 where: short stacking energy: -63.313 Base-Backbone interact. energy: -0.461 local terms energy: -80.482614 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -211.111939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.111939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.111939 (E_RNA) where: Base-Base interactions energy: -127.583 where: short stacking energy: -66.236 Base-Backbone interact. energy: -0.809 local terms energy: -82.720196 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -21.023 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: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -166.825054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.825054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.825054 (E_RNA) where: Base-Base interactions energy: -89.899 where: short stacking energy: -58.841 Base-Backbone interact. energy: -0.134 local terms energy: -76.791935 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -104.385008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.385008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.385008 (E_RNA) where: Base-Base interactions energy: -38.655 where: short stacking energy: -32.958 Base-Backbone interact. energy: -0.205 local terms energy: -65.524940 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -106.393745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.393745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.393745 (E_RNA) where: Base-Base interactions energy: -44.973 where: short stacking energy: -41.935 Base-Backbone interact. energy: -0.377 local terms energy: -61.043174 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -102.706017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.706017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.706017 (E_RNA) where: Base-Base interactions energy: -41.652 where: short stacking energy: -31.439 Base-Backbone interact. energy: -0.997 local terms energy: -60.056625 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -82.736776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.736776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.736776 (E_RNA) where: Base-Base interactions energy: -28.919 where: short stacking energy: -27.411 Base-Backbone interact. energy: -0.494 local terms energy: -53.323748 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -0.349 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -84.779672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.779672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.779672 (E_RNA) where: Base-Base interactions energy: -30.305 where: short stacking energy: -29.335 Base-Backbone interact. energy: -1.223 local terms energy: -53.251524 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: 0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -270.998477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.998477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.998477 (E_RNA) where: Base-Base interactions energy: -178.249 where: short stacking energy: -72.114 Base-Backbone interact. energy: -0.775 local terms energy: -91.974338 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -17.437 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: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -260.307748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.307748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.307748 (E_RNA) where: Base-Base interactions energy: -170.589 where: short stacking energy: -72.668 Base-Backbone interact. energy: 0.482 local terms energy: -90.200432 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -21.303 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -244.761203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.761203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.761203 (E_RNA) where: Base-Base interactions energy: -156.118 where: short stacking energy: -83.007 Base-Backbone interact. energy: -0.009 local terms energy: -88.633986 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -22.896 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: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -232.086327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.086327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.086327 (E_RNA) where: Base-Base interactions energy: -152.247 where: short stacking energy: -67.126 Base-Backbone interact. energy: -0.035 local terms energy: -79.804391 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -25.065 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: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -189.961802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.961802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.961802 (E_RNA) where: Base-Base interactions energy: -114.353 where: short stacking energy: -46.696 Base-Backbone interact. energy: -0.122 local terms energy: -75.486118 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -12.432 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: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -111.805830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.805830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.805830 (E_RNA) where: Base-Base interactions energy: -50.423 where: short stacking energy: -38.037 Base-Backbone interact. energy: 0.618 local terms energy: -62.001307 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -8.887 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: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -106.471388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.471388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.471388 (E_RNA) where: Base-Base interactions energy: -46.032 where: short stacking energy: -29.477 Base-Backbone interact. energy: -0.860 local terms energy: -59.580243 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -10.245 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: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -91.451216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.451216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.451216 (E_RNA) where: Base-Base interactions energy: -38.645 where: short stacking energy: -30.091 Base-Backbone interact. energy: -0.156 local terms energy: -52.650477 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -6.001 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: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -81.245697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.245697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.245697 (E_RNA) where: Base-Base interactions energy: -35.032 where: short stacking energy: -13.876 Base-Backbone interact. energy: -0.308 local terms energy: -45.905038 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -4.690 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -81.624462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.624462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.624462 (E_RNA) where: Base-Base interactions energy: -27.142 where: short stacking energy: -27.142 Base-Backbone interact. energy: -0.007 local terms energy: -54.476049 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -266.352517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.352517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.352517 (E_RNA) where: Base-Base interactions energy: -177.995 where: short stacking energy: -76.766 Base-Backbone interact. energy: -0.362 local terms energy: -87.995284 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -20.305 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -265.323370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.323370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.323370 (E_RNA) where: Base-Base interactions energy: -178.039 where: short stacking energy: -76.110 Base-Backbone interact. energy: -1.581 local terms energy: -85.703664 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -245.022080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.022080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.022080 (E_RNA) where: Base-Base interactions energy: -165.047 where: short stacking energy: -69.973 Base-Backbone interact. energy: -0.136 local terms energy: -79.838939 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -21.695 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: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -197.004424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.004424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.004424 (E_RNA) where: Base-Base interactions energy: -119.144 where: short stacking energy: -63.896 Base-Backbone interact. energy: -0.086 local terms energy: -77.774854 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -17.507 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: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -211.252901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.252901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.252901 (E_RNA) where: Base-Base interactions energy: -124.501 where: short stacking energy: -61.259 Base-Backbone interact. energy: -0.096 local terms energy: -86.655870 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -109.448734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.448734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.448734 (E_RNA) where: Base-Base interactions energy: -43.259 where: short stacking energy: -30.959 Base-Backbone interact. energy: -0.091 local terms energy: -66.099217 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -99.103544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.103544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.103544 (E_RNA) where: Base-Base interactions energy: -38.575 where: short stacking energy: -32.991 Base-Backbone interact. energy: -1.108 local terms energy: -59.421196 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -2.463 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -91.122316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.122316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.122316 (E_RNA) where: Base-Base interactions energy: -23.231 where: short stacking energy: -23.231 Base-Backbone interact. energy: -0.087 local terms energy: -67.804241 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -90.450383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.450383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.450383 (E_RNA) where: Base-Base interactions energy: -30.137 where: short stacking energy: -30.137 Base-Backbone interact. energy: -0.192 local terms energy: -60.121529 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -5.010 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: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -82.470132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.470132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.470132 (E_RNA) where: Base-Base interactions energy: -23.729 where: short stacking energy: -23.729 Base-Backbone interact. energy: -0.083 local terms energy: -58.658258 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -268.128883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.128883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.128883 (E_RNA) where: Base-Base interactions energy: -174.028 where: short stacking energy: -76.898 Base-Backbone interact. energy: -3.000 local terms energy: -91.100956 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -262.023916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.023916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.023916 (E_RNA) where: Base-Base interactions energy: -169.162 where: short stacking energy: -73.761 Base-Backbone interact. energy: -1.188 local terms energy: -91.674088 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -12.491 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: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -239.866904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.866904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.866904 (E_RNA) where: Base-Base interactions energy: -154.643 where: short stacking energy: -64.306 Base-Backbone interact. energy: -0.041 local terms energy: -85.182754 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -224.314153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.314153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.314153 (E_RNA) where: Base-Base interactions energy: -138.755 where: short stacking energy: -67.732 Base-Backbone interact. energy: -0.054 local terms energy: -85.505615 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -213.530648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.530648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.530648 (E_RNA) where: Base-Base interactions energy: -140.140 where: short stacking energy: -68.389 Base-Backbone interact. energy: -0.111 local terms energy: -73.279813 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -93.591996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.591996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.591996 (E_RNA) where: Base-Base interactions energy: -40.064 where: short stacking energy: -35.124 Base-Backbone interact. energy: 0.068 local terms energy: -53.596430 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -3.320 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -98.908610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.908610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.908610 (E_RNA) where: Base-Base interactions energy: -34.819 where: short stacking energy: -21.796 Base-Backbone interact. energy: -0.470 local terms energy: -63.619495 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -4.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -93.717188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.717188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.717188 (E_RNA) where: Base-Base interactions energy: -38.834 where: short stacking energy: -27.208 Base-Backbone interact. energy: -0.433 local terms energy: -54.450687 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -89.509762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.509762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.509762 (E_RNA) where: Base-Base interactions energy: -29.742 where: short stacking energy: -20.108 Base-Backbone interact. energy: 0.065 local terms energy: -59.832613 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -96.773020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.773020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.773020 (E_RNA) where: Base-Base interactions energy: -39.120 where: short stacking energy: -34.794 Base-Backbone interact. energy: -0.351 local terms energy: -57.301981 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -6.828 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: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -270.016094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.016094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.016094 (E_RNA) where: Base-Base interactions energy: -174.478 where: short stacking energy: -74.737 Base-Backbone interact. energy: -0.578 local terms energy: -94.960910 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -260.828438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.828438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.828438 (E_RNA) where: Base-Base interactions energy: -171.027 where: short stacking energy: -74.728 Base-Backbone interact. energy: -0.538 local terms energy: -89.263822 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -233.461837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.461837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.461837 (E_RNA) where: Base-Base interactions energy: -144.015 where: short stacking energy: -66.772 Base-Backbone interact. energy: 0.028 local terms energy: -89.475615 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -237.299385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.299385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.299385 (E_RNA) where: Base-Base interactions energy: -148.760 where: short stacking energy: -77.271 Base-Backbone interact. energy: -0.133 local terms energy: -88.406560 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -25.419 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: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -226.004390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.004390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.004390 (E_RNA) where: Base-Base interactions energy: -143.888 where: short stacking energy: -75.360 Base-Backbone interact. energy: -0.009 local terms energy: -82.107390 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -100.203718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.203718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.203718 (E_RNA) where: Base-Base interactions energy: -43.393 where: short stacking energy: -31.281 Base-Backbone interact. energy: -0.966 local terms energy: -55.845130 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -119.532747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.532747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.532747 (E_RNA) where: Base-Base interactions energy: -63.330 where: short stacking energy: -30.717 Base-Backbone interact. energy: -0.825 local terms energy: -55.378080 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -5.780 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: 460 Temperature: 1.250000 Total energy: -98.032326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.032326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.032326 (E_RNA) where: Base-Base interactions energy: -41.717 where: short stacking energy: -30.307 Base-Backbone interact. energy: -0.057 local terms energy: -56.258232 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -10.428 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: 0.926 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: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -86.052584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.052584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.052584 (E_RNA) where: Base-Base interactions energy: -35.392 where: short stacking energy: -33.690 Base-Backbone interact. energy: -0.227 local terms energy: -50.433628 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -10.576 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -85.505371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.505371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.505371 (E_RNA) where: Base-Base interactions energy: -26.778 where: short stacking energy: -26.778 Base-Backbone interact. energy: -0.138 local terms energy: -58.589203 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -271.132699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.132699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.132699 (E_RNA) where: Base-Base interactions energy: -178.082 where: short stacking energy: -77.067 Base-Backbone interact. energy: -0.488 local terms energy: -92.561851 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -268.868239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.868239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.868239 (E_RNA) where: Base-Base interactions energy: -169.595 where: short stacking energy: -71.569 Base-Backbone interact. energy: -0.324 local terms energy: -98.948340 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -23.966 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: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -230.731245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.731245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.731245 (E_RNA) where: Base-Base interactions energy: -153.775 where: short stacking energy: -71.938 Base-Backbone interact. energy: 0.581 local terms energy: -77.536982 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -9.771 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -243.570391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.570391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.570391 (E_RNA) where: Base-Base interactions energy: -161.959 where: short stacking energy: -60.385 Base-Backbone interact. energy: -0.359 local terms energy: -81.251550 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -213.577137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.577137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.577137 (E_RNA) where: Base-Base interactions energy: -132.294 where: short stacking energy: -64.775 Base-Backbone interact. energy: -0.087 local terms energy: -81.196759 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -117.700763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.700763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.700763 (E_RNA) where: Base-Base interactions energy: -60.627 where: short stacking energy: -24.325 Base-Backbone interact. energy: -0.371 local terms energy: -56.702533 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -4.166 tors. eta vs tors. theta energy: 4.529 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: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -100.931163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.931163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.931163 (E_RNA) where: Base-Base interactions energy: -38.782 where: short stacking energy: -36.265 Base-Backbone interact. energy: -0.044 local terms energy: -62.104865 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -109.601638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.601638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.601638 (E_RNA) where: Base-Base interactions energy: -52.545 where: short stacking energy: -43.177 Base-Backbone interact. energy: -0.162 local terms energy: -56.894869 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -90.323528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.323528 (E_RNA) where: Base-Base interactions energy: -39.187 where: short stacking energy: -21.014 Base-Backbone interact. energy: -0.543 local terms energy: -50.594233 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -74.809206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.809206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.809206 (E_RNA) where: Base-Base interactions energy: -21.854 where: short stacking energy: -13.296 Base-Backbone interact. energy: 0.051 local terms energy: -53.005957 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -270.973481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.973481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.973481 (E_RNA) where: Base-Base interactions energy: -176.721 where: short stacking energy: -72.942 Base-Backbone interact. energy: 0.241 local terms energy: -94.493760 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -262.072703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.072703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.072703 (E_RNA) where: Base-Base interactions energy: -174.273 where: short stacking energy: -74.475 Base-Backbone interact. energy: -1.895 local terms energy: -85.905255 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -11.105 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: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -237.562378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.562378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.562378 (E_RNA) where: Base-Base interactions energy: -148.874 where: short stacking energy: -67.526 Base-Backbone interact. energy: -0.202 local terms energy: -88.485823 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -227.587387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.587387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.587387 (E_RNA) where: Base-Base interactions energy: -148.160 where: short stacking energy: -79.109 Base-Backbone interact. energy: -0.018 local terms energy: -79.409390 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -193.569337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.569337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.569337 (E_RNA) where: Base-Base interactions energy: -131.107 where: short stacking energy: -57.147 Base-Backbone interact. energy: -0.920 local terms energy: -61.542186 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -10.671 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -3.361 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -105.401673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.401673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.401673 (E_RNA) where: Base-Base interactions energy: -43.251 where: short stacking energy: -25.836 Base-Backbone interact. energy: -0.227 local terms energy: -61.924261 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -94.402286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.402286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.402286 (E_RNA) where: Base-Base interactions energy: -27.974 where: short stacking energy: -24.429 Base-Backbone interact. energy: -0.542 local terms energy: -65.886395 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -92.738711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.738711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.738711 (E_RNA) where: Base-Base interactions energy: -36.172 where: short stacking energy: -32.249 Base-Backbone interact. energy: 0.163 local terms energy: -56.729621 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -89.466010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.466010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.466010 (E_RNA) where: Base-Base interactions energy: -35.780 where: short stacking energy: -32.767 Base-Backbone interact. energy: -0.043 local terms energy: -53.642561 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -4.207 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -86.807491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.807491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.807491 (E_RNA) where: Base-Base interactions energy: -28.372 where: short stacking energy: -19.527 Base-Backbone interact. energy: -0.045 local terms energy: -58.390717 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -271.280729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.280729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.280729 (E_RNA) where: Base-Base interactions energy: -181.584 where: short stacking energy: -75.482 Base-Backbone interact. energy: -0.446 local terms energy: -89.250548 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -267.731042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.731042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.731042 (E_RNA) where: Base-Base interactions energy: -177.202 where: short stacking energy: -73.494 Base-Backbone interact. energy: 0.682 local terms energy: -91.211089 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -236.238316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.238316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.238316 (E_RNA) where: Base-Base interactions energy: -150.935 where: short stacking energy: -66.463 Base-Backbone interact. energy: -0.008 local terms energy: -85.295335 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -232.362298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.362298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.362298 (E_RNA) where: Base-Base interactions energy: -149.563 where: short stacking energy: -68.919 Base-Backbone interact. energy: 0.461 local terms energy: -83.260158 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -162.837360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.837360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.837360 (E_RNA) where: Base-Base interactions energy: -87.009 where: short stacking energy: -34.934 Base-Backbone interact. energy: -0.577 local terms energy: -75.251408 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -100.552824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.552824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.552824 (E_RNA) where: Base-Base interactions energy: -30.025 where: short stacking energy: -25.949 Base-Backbone interact. energy: -0.370 local terms energy: -70.157957 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -3.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -98.822641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.822641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.822641 (E_RNA) where: Base-Base interactions energy: -38.316 where: short stacking energy: -30.550 Base-Backbone interact. energy: -0.128 local terms energy: -60.378735 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -2.998 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -87.724056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.724056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.724056 (E_RNA) where: Base-Base interactions energy: -35.758 where: short stacking energy: -29.223 Base-Backbone interact. energy: 0.495 local terms energy: -52.460998 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -10.391 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -1.804 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: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -94.181988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.181988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.181988 (E_RNA) where: Base-Base interactions energy: -37.619 where: short stacking energy: -27.255 Base-Backbone interact. energy: -0.406 local terms energy: -56.156546 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: 2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -82.362240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.362240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.362240 (E_RNA) where: Base-Base interactions energy: -29.206 where: short stacking energy: -20.498 Base-Backbone interact. energy: -2.147 local terms energy: -51.008379 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -11.879 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -270.233126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.233126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.233126 (E_RNA) where: Base-Base interactions energy: -177.629 where: short stacking energy: -78.690 Base-Backbone interact. energy: -0.621 local terms energy: -91.983035 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -261.722954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.722954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.722954 (E_RNA) where: Base-Base interactions energy: -170.828 where: short stacking energy: -71.029 Base-Backbone interact. energy: -1.386 local terms energy: -89.509133 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -228.378587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.378587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.378587 (E_RNA) where: Base-Base interactions energy: -132.610 where: short stacking energy: -68.610 Base-Backbone interact. energy: -0.303 local terms energy: -95.466216 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -21.348 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: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -225.402565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.402565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.402565 (E_RNA) where: Base-Base interactions energy: -140.597 where: short stacking energy: -66.835 Base-Backbone interact. energy: -0.013 local terms energy: -84.792729 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -174.954739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.954739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.954739 (E_RNA) where: Base-Base interactions energy: -97.935 where: short stacking energy: -58.218 Base-Backbone interact. energy: -0.692 local terms energy: -76.327085 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -15.763 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: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -113.767655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.767655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.767655 (E_RNA) where: Base-Base interactions energy: -37.982 where: short stacking energy: -33.181 Base-Backbone interact. energy: -0.859 local terms energy: -74.926291 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -127.513555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.513555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.513555 (E_RNA) where: Base-Base interactions energy: -61.060 where: short stacking energy: -42.595 Base-Backbone interact. energy: -0.135 local terms energy: -66.317791 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -9.995 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -10.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -83.797697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.797697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.797697 (E_RNA) where: Base-Base interactions energy: -41.347 where: short stacking energy: -33.771 Base-Backbone interact. energy: -0.859 local terms energy: -41.592255 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -7.991 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: 0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -80.986277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.986277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.986277 (E_RNA) where: Base-Base interactions energy: -35.481 where: short stacking energy: -17.276 Base-Backbone interact. energy: 0.602 local terms energy: -46.107124 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -11.309 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -83.414120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.414120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.414120 (E_RNA) where: Base-Base interactions energy: -28.194 where: short stacking energy: -13.323 Base-Backbone interact. energy: -0.147 local terms energy: -55.073162 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: 2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -265.379851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.379851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.379851 (E_RNA) where: Base-Base interactions energy: -174.049 where: short stacking energy: -72.924 Base-Backbone interact. energy: -0.936 local terms energy: -90.394804 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -240.752471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.752471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.752471 (E_RNA) where: Base-Base interactions energy: -151.745 where: short stacking energy: -70.627 Base-Backbone interact. energy: -0.091 local terms energy: -88.916127 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -258.309565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.309565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.309565 (E_RNA) where: Base-Base interactions energy: -174.600 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.661 local terms energy: -83.049417 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -211.138412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.138412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.138412 (E_RNA) where: Base-Base interactions energy: -137.567 where: short stacking energy: -55.883 Base-Backbone interact. energy: 1.369 local terms energy: -74.940247 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -15.089 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: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -174.316377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.316377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.316377 (E_RNA) where: Base-Base interactions energy: -95.171 where: short stacking energy: -55.648 Base-Backbone interact. energy: -0.616 local terms energy: -78.529519 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -107.382773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.382773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.382773 (E_RNA) where: Base-Base interactions energy: -49.199 where: short stacking energy: -26.996 Base-Backbone interact. energy: -0.088 local terms energy: -58.095586 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -4.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -118.278348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.278348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.278348 (E_RNA) where: Base-Base interactions energy: -65.704 where: short stacking energy: -29.216 Base-Backbone interact. energy: 1.991 local terms energy: -54.566099 where: bonds (distance) C4'-P energy: -7.990 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -2.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -90.123711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.123711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.123711 (E_RNA) where: Base-Base interactions energy: -33.470 where: short stacking energy: -27.847 Base-Backbone interact. energy: -0.167 local terms energy: -56.486519 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -4.249 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: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -111.674082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.674082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.674082 (E_RNA) where: Base-Base interactions energy: -55.691 where: short stacking energy: -26.575 Base-Backbone interact. energy: -0.202 local terms energy: -55.780703 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -93.445316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.445316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.445316 (E_RNA) where: Base-Base interactions energy: -35.054 where: short stacking energy: -34.282 Base-Backbone interact. energy: -0.251 local terms energy: -58.140587 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -263.194189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.194189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.194189 (E_RNA) where: Base-Base interactions energy: -170.923 where: short stacking energy: -68.622 Base-Backbone interact. energy: -1.133 local terms energy: -91.138530 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -21.926 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: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -244.192057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.192057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.192057 (E_RNA) where: Base-Base interactions energy: -158.891 where: short stacking energy: -79.273 Base-Backbone interact. energy: -0.104 local terms energy: -85.197563 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -20.860 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: 466 Temperature: 1.000000 Total energy: -250.239984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.239984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.239984 (E_RNA) where: Base-Base interactions energy: -167.742 where: short stacking energy: -65.433 Base-Backbone interact. energy: -0.387 local terms energy: -82.110083 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -217.100112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.100112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.100112 (E_RNA) where: Base-Base interactions energy: -140.131 where: short stacking energy: -59.263 Base-Backbone interact. energy: -0.106 local terms energy: -76.863377 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -167.795815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.795815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.795815 (E_RNA) where: Base-Base interactions energy: -97.747 where: short stacking energy: -58.156 Base-Backbone interact. energy: -0.104 local terms energy: -69.944854 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -12.109 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: 466 Temperature: 1.150000 Total energy: -109.554426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.554426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.554426 (E_RNA) where: Base-Base interactions energy: -41.427 where: short stacking energy: -37.974 Base-Backbone interact. energy: -0.122 local terms energy: -68.005146 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -8.169 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: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -102.928678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.928678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.928678 (E_RNA) where: Base-Base interactions energy: -42.398 where: short stacking energy: -36.530 Base-Backbone interact. energy: -0.546 local terms energy: -59.984896 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -89.380211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.380211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.380211 (E_RNA) where: Base-Base interactions energy: -32.536 where: short stacking energy: -31.509 Base-Backbone interact. energy: 0.892 local terms energy: -57.737009 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: 2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -87.371505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.371505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.371505 (E_RNA) where: Base-Base interactions energy: -33.385 where: short stacking energy: -21.456 Base-Backbone interact. energy: 5.737 local terms energy: -59.723106 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -106.933233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.933233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.933233 (E_RNA) where: Base-Base interactions energy: -42.728 where: short stacking energy: -28.430 Base-Backbone interact. energy: -1.884 local terms energy: -62.322125 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -9.679 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: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -266.743151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.743151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.743151 (E_RNA) where: Base-Base interactions energy: -174.772 where: short stacking energy: -70.642 Base-Backbone interact. energy: -1.522 local terms energy: -90.449002 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -20.904 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: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -258.905089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.905089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.905089 (E_RNA) where: Base-Base interactions energy: -176.151 where: short stacking energy: -77.969 Base-Backbone interact. energy: -0.932 local terms energy: -81.821563 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -233.571411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.571411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.571411 (E_RNA) where: Base-Base interactions energy: -154.666 where: short stacking energy: -70.963 Base-Backbone interact. energy: -0.619 local terms energy: -78.286323 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -8.977 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: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -233.231494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.231494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.231494 (E_RNA) where: Base-Base interactions energy: -141.138 where: short stacking energy: -72.851 Base-Backbone interact. energy: -0.025 local terms energy: -92.067874 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -165.305442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.305442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.305442 (E_RNA) where: Base-Base interactions energy: -97.618 where: short stacking energy: -45.489 Base-Backbone interact. energy: -0.270 local terms energy: -67.417806 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -10.466 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: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -98.832821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.832821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.832821 (E_RNA) where: Base-Base interactions energy: -35.715 where: short stacking energy: -32.267 Base-Backbone interact. energy: -0.265 local terms energy: -62.853561 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -96.226880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.226880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.226880 (E_RNA) where: Base-Base interactions energy: -32.802 where: short stacking energy: -31.706 Base-Backbone interact. energy: 0.279 local terms energy: -63.702909 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -10.461 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: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -104.831553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.831553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.831553 (E_RNA) where: Base-Base interactions energy: -37.530 where: short stacking energy: -35.254 Base-Backbone interact. energy: -0.063 local terms energy: -67.239012 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -8.850 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: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -95.870089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.870089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.870089 (E_RNA) where: Base-Base interactions energy: -39.427 where: short stacking energy: -33.552 Base-Backbone interact. energy: -0.228 local terms energy: -56.215289 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -78.357027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.357027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.357027 (E_RNA) where: Base-Base interactions energy: -23.818 where: short stacking energy: -21.008 Base-Backbone interact. energy: -0.240 local terms energy: -54.299240 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -267.110420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.110420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.110420 (E_RNA) where: Base-Base interactions energy: -180.955 where: short stacking energy: -79.115 Base-Backbone interact. energy: -0.281 local terms energy: -85.874975 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -20.560 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: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -263.587637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.587637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.587637 (E_RNA) where: Base-Base interactions energy: -174.430 where: short stacking energy: -73.658 Base-Backbone interact. energy: -1.947 local terms energy: -87.210922 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -234.260355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.260355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.260355 (E_RNA) where: Base-Base interactions energy: -146.429 where: short stacking energy: -82.809 Base-Backbone interact. energy: -0.210 local terms energy: -87.621600 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -23.582 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: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -214.125944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.125944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.125944 (E_RNA) where: Base-Base interactions energy: -137.335 where: short stacking energy: -63.874 Base-Backbone interact. energy: -0.126 local terms energy: -76.664449 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -173.098163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.098163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.098163 (E_RNA) where: Base-Base interactions energy: -99.885 where: short stacking energy: -58.688 Base-Backbone interact. energy: -0.095 local terms energy: -73.118306 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -128.422878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.422878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.422878 (E_RNA) where: Base-Base interactions energy: -63.893 where: short stacking energy: -36.843 Base-Backbone interact. energy: 0.496 local terms energy: -65.025583 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -6.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -99.055448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.055448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.055448 (E_RNA) where: Base-Base interactions energy: -33.164 where: short stacking energy: -33.164 Base-Backbone interact. energy: -0.124 local terms energy: -65.767496 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -89.337153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.337153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.337153 (E_RNA) where: Base-Base interactions energy: -29.663 where: short stacking energy: -27.519 Base-Backbone interact. energy: -0.724 local terms energy: -58.949697 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -1.505 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: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -103.004732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.004732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.004732 (E_RNA) where: Base-Base interactions energy: -43.085 where: short stacking energy: -40.039 Base-Backbone interact. energy: -0.007 local terms energy: -59.912312 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -0.802 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -80.865499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.865499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.865499 (E_RNA) where: Base-Base interactions energy: -29.954 where: short stacking energy: -29.383 Base-Backbone interact. energy: 2.003 local terms energy: -52.914118 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -1.570 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: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -279.480875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.480875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.480875 (E_RNA) where: Base-Base interactions energy: -184.883 where: short stacking energy: -81.648 Base-Backbone interact. energy: -0.350 local terms energy: -94.248096 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -21.561 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: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -261.996066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.996066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.996066 (E_RNA) where: Base-Base interactions energy: -175.513 where: short stacking energy: -73.498 Base-Backbone interact. energy: -0.208 local terms energy: -86.275567 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -23.304 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: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -237.857197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.857197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.857197 (E_RNA) where: Base-Base interactions energy: -149.662 where: short stacking energy: -69.345 Base-Backbone interact. energy: 0.875 local terms energy: -89.069894 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -214.615820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.615820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.615820 (E_RNA) where: Base-Base interactions energy: -139.550 where: short stacking energy: -67.323 Base-Backbone interact. energy: 0.311 local terms energy: -75.377711 where: bonds (distance) C4'-P energy: -8.301 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -176.878418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.878418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.878418 (E_RNA) where: Base-Base interactions energy: -106.541 where: short stacking energy: -50.010 Base-Backbone interact. energy: 0.329 local terms energy: -70.666049 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -11.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -102.318696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.318696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.318696 (E_RNA) where: Base-Base interactions energy: -33.269 where: short stacking energy: -32.856 Base-Backbone interact. energy: 1.605 local terms energy: -70.654779 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -4.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -104.529476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.529476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.529476 (E_RNA) where: Base-Base interactions energy: -31.970 where: short stacking energy: -31.970 Base-Backbone interact. energy: -0.060 local terms energy: -72.499338 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -95.764514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.764514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.764514 (E_RNA) where: Base-Base interactions energy: -34.308 where: short stacking energy: -27.416 Base-Backbone interact. energy: -0.287 local terms energy: -61.169373 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -9.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -103.550920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.550920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.550920 (E_RNA) where: Base-Base interactions energy: -48.187 where: short stacking energy: -40.252 Base-Backbone interact. energy: -1.137 local terms energy: -54.226558 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -11.046 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -1.806 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: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -82.533156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.533156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.533156 (E_RNA) where: Base-Base interactions energy: -30.869 where: short stacking energy: -26.995 Base-Backbone interact. energy: -0.424 local terms energy: -51.240835 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: 0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/HMGB1-6c0417bf_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -265.732157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.732157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.732157 (E_RNA) where: Base-Base interactions energy: -180.966 where: short stacking energy: -79.622 Base-Backbone interact. energy: 1.096 local terms energy: -85.861455 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -255.234593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.234593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.234593 (E_RNA) where: Base-Base interactions energy: -160.852 where: short stacking energy: -71.941 Base-Backbone interact. energy: -0.371 local terms energy: -94.010986 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -231.750036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.750036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.750036 (E_RNA) where: Base-Base interactions energy: -143.782 where: short stacking energy: -67.011 Base-Backbone interact. energy: -0.066 local terms energy: -87.902033 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -221.899318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.899318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.899318 (E_RNA) where: Base-Base interactions energy: -141.736 where: short stacking energy: -59.574 Base-Backbone interact. energy: -0.240 local terms energy: -79.922656 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -16.384 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: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -173.210860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.210860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.210860 (E_RNA) where: Base-Base interactions energy: -106.093 where: short stacking energy: -54.652 Base-Backbone interact. energy: 0.692 local terms energy: -67.809982 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -116.512220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.512220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.512220 (E_RNA) where: Base-Base interactions energy: -43.259 where: short stacking energy: -38.729 Base-Backbone interact. energy: -0.299 local terms energy: -72.953796 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -96.287756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.287756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.287756 (E_RNA) where: Base-Base interactions energy: -31.978 where: short stacking energy: -31.459 Base-Backbone interact. energy: -0.155 local terms energy: -64.154796 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -90.107042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.107042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.107042 (E_RNA) where: Base-Base interactions energy: -31.748 where: short stacking energy: -23.727 Base-Backbone interact. energy: -0.116 local terms energy: -58.243175 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -92.198615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.198615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.198615 (E_RNA) where: Base-Base interactions energy: -30.333 where: short stacking energy: -30.333 Base-Backbone interact. energy: 0.597 local terms energy: -62.461938 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -91.800442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.800442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.800442 (E_RNA) where: Base-Base interactions energy: -35.088 where: short stacking energy: -31.544 Base-Backbone interact. energy: -0.322 local terms energy: -56.389911 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: 0.624 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 DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -268.518181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.518181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.518181 (E_RNA) where: Base-Base interactions energy: -170.227 where: short stacking energy: -73.837 Base-Backbone interact. energy: -0.236 local terms energy: -98.054672 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -24.751 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: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -252.401856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.401856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.401856 (E_RNA) where: Base-Base interactions energy: -174.879 where: short stacking energy: -67.221 Base-Backbone interact. energy: 0.310 local terms energy: -77.832764 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -224.217540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.217540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.217540 (E_RNA) where: Base-Base interactions energy: -138.830 where: short stacking energy: -62.529 Base-Backbone interact. energy: -0.907 local terms energy: -84.480929 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -216.015364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.015364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.015364 (E_RNA) where: Base-Base interactions energy: -138.960 where: short stacking energy: -64.391 Base-Backbone interact. energy: -0.394 local terms energy: -76.660998 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -172.432054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.432054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.432054 (E_RNA) where: Base-Base interactions energy: -94.048 where: short stacking energy: -40.391 Base-Backbone interact. energy: -2.216 local terms energy: -76.168348 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -109.232422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.232422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.232422 (E_RNA) where: Base-Base interactions energy: -45.514 where: short stacking energy: -37.072 Base-Backbone interact. energy: 0.088 local terms energy: -63.805586 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -101.590341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.590341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.590341 (E_RNA) where: Base-Base interactions energy: -38.620 where: short stacking energy: -35.365 Base-Backbone interact. energy: -0.247 local terms energy: -62.723339 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -13.063 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: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -88.494791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.494791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.494791 (E_RNA) where: Base-Base interactions energy: -28.796 where: short stacking energy: -18.361 Base-Backbone interact. energy: -0.673 local terms energy: -59.025741 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -91.952940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.952940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.952940 (E_RNA) where: Base-Base interactions energy: -34.008 where: short stacking energy: -34.008 Base-Backbone interact. energy: 0.097 local terms energy: -58.042301 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -94.421547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.421547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.421547 (E_RNA) where: Base-Base interactions energy: -33.566 where: short stacking energy: -25.772 Base-Backbone interact. energy: -0.270 local terms energy: -60.585184 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -10.513 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)