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/5E54-simRNA-79054439/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5E54-simRNA-79054439/inputs/seq.fa: 1 curr_seq: _GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/5E54-simRNA-79054439/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5E54-simRNA-79054439/inputs/seq.fa: 1 curr_seq: _GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/5E54-simRNA-79054439/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5E54-simRNA-79054439/inputs/seq.fa: 1 curr_seq: _GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/5E54-simRNA-79054439/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5E54-simRNA-79054439/inputs/seq.fa: 1 curr_seq: _GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/5E54-simRNA-79054439/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5E54-simRNA-79054439/inputs/seq.fa: 1 curr_seq: _GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/5E54-simRNA-79054439/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5E54-simRNA-79054439/inputs/seq.fa: 1 curr_seq: _GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/5E54-simRNA-79054439/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5E54-simRNA-79054439/inputs/seq.fa: 1 curr_seq: _GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/5E54-simRNA-79054439/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5E54-simRNA-79054439/inputs/seq.fa: 1 curr_seq: _GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/5E54-simRNA-79054439/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5E54-simRNA-79054439/inputs/seq.fa: 1 curr_seq: _GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/5E54-simRNA-79054439/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5E54-simRNA-79054439/inputs/seq.fa: 1 curr_seq: _GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAGAUAUAAUCCUAAUGAUAUGGUUUGGGAGUUUCUACCAAGAGCCUUAAACUCUUGAUUAUCUUCCC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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: -283.526230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526230 (E_RNA) where: Base-Base interactions energy: -6.890 where: short stacking energy: -6.890 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -283.526230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526230 (E_RNA) where: Base-Base interactions energy: -6.890 where: short stacking energy: -6.890 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -283.526230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526230 (E_RNA) where: Base-Base interactions energy: -6.890 where: short stacking energy: -6.890 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 1 Temperature: 1.050000 Total energy: -283.526230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526230 (E_RNA) where: Base-Base interactions energy: -6.890 where: short stacking energy: -6.890 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -283.526230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526230 (E_RNA) where: Base-Base interactions energy: -6.890 where: short stacking energy: -6.890 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -283.526230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526230 (E_RNA) where: Base-Base interactions energy: -6.890 where: short stacking energy: -6.890 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -283.526230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526230 (E_RNA) where: Base-Base interactions energy: -6.890 where: short stacking energy: -6.890 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -283.526230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526230 (E_RNA) where: Base-Base interactions energy: -6.890 where: short stacking energy: -6.890 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -283.526230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526230 (E_RNA) where: Base-Base interactions energy: -6.890 where: short stacking energy: -6.890 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -283.526230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526230 (E_RNA) where: Base-Base interactions energy: -6.890 where: short stacking energy: -6.890 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -401.959097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.959097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.959097 (E_RNA) where: Base-Base interactions energy: -173.266 where: short stacking energy: -172.090 Base-Backbone interact. energy: 2.526 local terms energy: -231.219287 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -54.722 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -352.844501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.844501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.844501 (E_RNA) where: Base-Base interactions energy: -159.840 where: short stacking energy: -131.649 Base-Backbone interact. energy: -0.436 local terms energy: -192.567993 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -408.699392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.699392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.699392 (E_RNA) where: Base-Base interactions energy: -201.251 where: short stacking energy: -148.313 Base-Backbone interact. energy: -1.138 local terms energy: -206.311195 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -304.237285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.237285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.237285 (E_RNA) where: Base-Base interactions energy: -138.472 where: short stacking energy: -119.825 Base-Backbone interact. energy: -0.321 local terms energy: -165.444163 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -19.649 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -282.934921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.934921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.934921 (E_RNA) where: Base-Base interactions energy: -11.114 where: short stacking energy: -11.114 Base-Backbone interact. energy: -0.000 local terms energy: -271.821142 where: bonds (distance) C4'-P energy: -66.685 bonds (distance) P-C4' energy: -62.682 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -59.095 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -282.621194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.621194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.621194 (E_RNA) where: Base-Base interactions energy: -6.613 where: short stacking energy: -6.613 Base-Backbone interact. energy: -0.000 local terms energy: -276.007677 where: bonds (distance) C4'-P energy: -68.866 bonds (distance) P-C4' energy: -64.408 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -59.557 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -282.620985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.620985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.620985 (E_RNA) where: Base-Base interactions energy: -6.613 where: short stacking energy: -6.613 Base-Backbone interact. energy: -0.000 local terms energy: -276.007677 where: bonds (distance) C4'-P energy: -68.866 bonds (distance) P-C4' energy: -64.408 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -59.557 tors. eta vs tors. theta energy: -31.632 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -282.658013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.658013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.658013 (E_RNA) where: Base-Base interactions energy: -6.613 where: short stacking energy: -6.613 Base-Backbone interact. energy: -0.000 local terms energy: -276.044919 where: bonds (distance) C4'-P energy: -68.866 bonds (distance) P-C4' energy: -64.408 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -59.594 tors. eta vs tors. theta energy: -31.632 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: 2 Temperature: 1.300000 Total energy: -282.684147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.684147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.684147 (E_RNA) where: Base-Base interactions energy: -7.143 where: short stacking energy: -7.143 Base-Backbone interact. energy: -0.000 local terms energy: -275.540843 where: bonds (distance) C4'-P energy: -68.750 bonds (distance) P-C4' energy: -64.401 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -59.557 tors. eta vs tors. theta energy: -31.584 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -282.682935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.682935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.682935 (E_RNA) where: Base-Base interactions energy: -7.142 where: short stacking energy: -7.142 Base-Backbone interact. energy: -0.000 local terms energy: -275.540843 where: bonds (distance) C4'-P energy: -68.750 bonds (distance) P-C4' energy: -64.401 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -59.557 tors. eta vs tors. theta energy: -31.584 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -390.637953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.637953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.637953 (E_RNA) where: Base-Base interactions energy: -175.133 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.177 local terms energy: -215.327386 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -488.806152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.806152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.806152 (E_RNA) where: Base-Base interactions energy: -304.376 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.783 local terms energy: -183.647244 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -352.120821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.120821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.120821 (E_RNA) where: Base-Base interactions energy: -162.426 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.575 local terms energy: -189.120460 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -325.668544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.668544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.668544 (E_RNA) where: Base-Base interactions energy: -167.447 where: short stacking energy: -95.945 Base-Backbone interact. energy: -1.375 local terms energy: -156.846536 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -3.967 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -364.911592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.911592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.911592 (E_RNA) where: Base-Base interactions energy: -198.725 where: short stacking energy: -98.737 Base-Backbone interact. energy: -0.105 local terms energy: -166.081530 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -300.227783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.227783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.227783 (E_RNA) where: Base-Base interactions energy: -137.710 where: short stacking energy: -85.014 Base-Backbone interact. energy: -0.954 local terms energy: -161.563960 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -234.319291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.319291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.319291 (E_RNA) where: Base-Base interactions energy: -105.157 where: short stacking energy: -57.206 Base-Backbone interact. energy: 0.991 local terms energy: -130.153404 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -5.166 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -215.797564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.797564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.797564 (E_RNA) where: Base-Base interactions energy: -99.023 where: short stacking energy: -63.235 Base-Backbone interact. energy: -1.793 local terms energy: -114.982053 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: 6.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -208.498709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.498709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.498709 (E_RNA) where: Base-Base interactions energy: -77.976 where: short stacking energy: -52.518 Base-Backbone interact. energy: 0.460 local terms energy: -130.983026 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -23.319 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -204.097208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.097208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.097208 (E_RNA) where: Base-Base interactions energy: -68.085 where: short stacking energy: -65.786 Base-Backbone interact. energy: 2.080 local terms energy: -138.092652 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -2.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -558.471398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.471398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.471398 (E_RNA) where: Base-Base interactions energy: -346.781 where: short stacking energy: -181.175 Base-Backbone interact. energy: -2.745 local terms energy: -208.945358 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -375.238269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.238269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.238269 (E_RNA) where: Base-Base interactions energy: -187.210 where: short stacking energy: -131.491 Base-Backbone interact. energy: -1.622 local terms energy: -186.405983 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -383.208354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.208354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.208354 (E_RNA) where: Base-Base interactions energy: -194.628 where: short stacking energy: -120.854 Base-Backbone interact. energy: 2.525 local terms energy: -191.105920 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -33.877 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: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -346.984501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.984501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.984501 (E_RNA) where: Base-Base interactions energy: -178.546 where: short stacking energy: -93.377 Base-Backbone interact. energy: -0.529 local terms energy: -167.909503 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -9.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -428.328294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.328294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.328294 (E_RNA) where: Base-Base interactions energy: -255.154 where: short stacking energy: -131.480 Base-Backbone interact. energy: -1.038 local terms energy: -172.136065 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -24.678 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: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -317.792269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.792269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.792269 (E_RNA) where: Base-Base interactions energy: -150.489 where: short stacking energy: -93.471 Base-Backbone interact. energy: 2.655 local terms energy: -169.957871 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -252.364200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.364200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.364200 (E_RNA) where: Base-Base interactions energy: -91.492 where: short stacking energy: -65.753 Base-Backbone interact. energy: -1.578 local terms energy: -159.294201 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: 6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -244.509853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.509853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.509853 (E_RNA) where: Base-Base interactions energy: -106.773 where: short stacking energy: -74.195 Base-Backbone interact. energy: -0.554 local terms energy: -137.182318 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -26.542 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -206.718026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.718026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.718026 (E_RNA) where: Base-Base interactions energy: -79.495 where: short stacking energy: -54.161 Base-Backbone interact. energy: -0.886 local terms energy: -126.336748 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: 6.374 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -190.090965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.090965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.090965 (E_RNA) where: Base-Base interactions energy: -48.123 where: short stacking energy: -42.895 Base-Backbone interact. energy: -0.231 local terms energy: -141.736743 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -4.371 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: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -616.017962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.017962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.017962 (E_RNA) where: Base-Base interactions energy: -392.259 where: short stacking energy: -201.588 Base-Backbone interact. energy: -0.660 local terms energy: -223.099560 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -436.418707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.418707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.418707 (E_RNA) where: Base-Base interactions energy: -221.721 where: short stacking energy: -147.311 Base-Backbone interact. energy: 0.009 local terms energy: -214.706706 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -41.029 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -366.309976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.309976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.309976 (E_RNA) where: Base-Base interactions energy: -183.069 where: short stacking energy: -133.603 Base-Backbone interact. energy: 0.830 local terms energy: -184.070865 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -510.233599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.233599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.233599 (E_RNA) where: Base-Base interactions energy: -318.243 where: short stacking energy: -128.935 Base-Backbone interact. energy: -1.027 local terms energy: -190.962875 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -36.178 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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -363.450349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.450349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.450349 (E_RNA) where: Base-Base interactions energy: -198.650 where: short stacking energy: -93.957 Base-Backbone interact. energy: -0.660 local terms energy: -164.140317 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -9.709 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -314.648523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.648523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.648523 (E_RNA) where: Base-Base interactions energy: -147.653 where: short stacking energy: -97.097 Base-Backbone interact. energy: -1.505 local terms energy: -165.490120 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -309.536054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.536054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.536054 (E_RNA) where: Base-Base interactions energy: -144.667 where: short stacking energy: -89.288 Base-Backbone interact. energy: 3.427 local terms energy: -168.296019 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -217.101675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.101675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.101675 (E_RNA) where: Base-Base interactions energy: -78.476 where: short stacking energy: -63.755 Base-Backbone interact. energy: -1.066 local terms energy: -137.559792 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -297.402012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.402012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.402012 (E_RNA) where: Base-Base interactions energy: -150.961 where: short stacking energy: -72.628 Base-Backbone interact. energy: -1.966 local terms energy: -144.474933 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -20.274 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -195.659371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.659371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.659371 (E_RNA) where: Base-Base interactions energy: -67.693 where: short stacking energy: -57.451 Base-Backbone interact. energy: -0.698 local terms energy: -127.269293 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -10.499 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -637.375838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.375838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.375838 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -199.021 Base-Backbone interact. energy: -0.245 local terms energy: -240.738948 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -43.293 tors. eta vs tors. theta energy: -49.606 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -476.436494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.436494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.436494 (E_RNA) where: Base-Base interactions energy: -264.271 where: short stacking energy: -151.356 Base-Backbone interact. energy: -0.173 local terms energy: -211.992713 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -525.912150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.912150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.912150 (E_RNA) where: Base-Base interactions energy: -333.035 where: short stacking energy: -147.414 Base-Backbone interact. energy: -1.964 local terms energy: -190.912978 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -23.721 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -338.196714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.196714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.196714 (E_RNA) where: Base-Base interactions energy: -180.707 where: short stacking energy: -122.732 Base-Backbone interact. energy: -0.921 local terms energy: -156.569059 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -12.398 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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -378.239997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.239997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.239997 (E_RNA) where: Base-Base interactions energy: -209.179 where: short stacking energy: -111.082 Base-Backbone interact. energy: -2.824 local terms energy: -166.237091 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -27.335 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: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -448.764192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.764192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.764192 (E_RNA) where: Base-Base interactions energy: -280.076 where: short stacking energy: -148.912 Base-Backbone interact. energy: 1.808 local terms energy: -170.496207 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -221.699867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.699867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.699867 (E_RNA) where: Base-Base interactions energy: -81.977 where: short stacking energy: -61.476 Base-Backbone interact. energy: -0.285 local terms energy: -139.438109 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -224.094175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.094175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.094175 (E_RNA) where: Base-Base interactions energy: -90.837 where: short stacking energy: -51.556 Base-Backbone interact. energy: 2.441 local terms energy: -135.698102 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.907 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -305.101279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.101279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.101279 (E_RNA) where: Base-Base interactions energy: -176.835 where: short stacking energy: -91.260 Base-Backbone interact. energy: -1.029 local terms energy: -127.237199 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -16.525 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -222.433345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.433345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.433345 (E_RNA) where: Base-Base interactions energy: -70.786 where: short stacking energy: -62.795 Base-Backbone interact. energy: -0.609 local terms energy: -151.038440 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -625.656922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.656922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.656922 (E_RNA) where: Base-Base interactions energy: -411.441 where: short stacking energy: -184.867 Base-Backbone interact. energy: -0.820 local terms energy: -213.396025 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -549.248171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.248171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248171 (E_RNA) where: Base-Base interactions energy: -341.090 where: short stacking energy: -165.949 Base-Backbone interact. energy: 2.432 local terms energy: -210.590002 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -35.651 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -521.537510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.537510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.537510 (E_RNA) where: Base-Base interactions energy: -315.175 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.692 local terms energy: -205.669710 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -42.263 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: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -404.945804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.945804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.945804 (E_RNA) where: Base-Base interactions energy: -242.939 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.412 local terms energy: -161.594711 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -342.448024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.448024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.448024 (E_RNA) where: Base-Base interactions energy: -170.997 where: short stacking energy: -116.580 Base-Backbone interact. energy: -0.348 local terms energy: -171.103230 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -23.983 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: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -429.861738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.861738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.861738 (E_RNA) where: Base-Base interactions energy: -277.036 where: short stacking energy: -107.608 Base-Backbone interact. energy: 0.081 local terms energy: -152.907150 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -243.412983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.412983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.412983 (E_RNA) where: Base-Base interactions energy: -80.764 where: short stacking energy: -77.738 Base-Backbone interact. energy: -1.189 local terms energy: -161.460588 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -5.888 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -273.485525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.485525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.485525 (E_RNA) where: Base-Base interactions energy: -149.181 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.509 local terms energy: -123.796192 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -11.540 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: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -240.585589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.585589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.585589 (E_RNA) where: Base-Base interactions energy: -102.265 where: short stacking energy: -80.512 Base-Backbone interact. energy: -1.802 local terms energy: -136.518446 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -210.826243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.826243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.826243 (E_RNA) where: Base-Base interactions energy: -96.695 where: short stacking energy: -54.921 Base-Backbone interact. energy: 0.178 local terms energy: -114.309327 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: 1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -632.057592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.057592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.057592 (E_RNA) where: Base-Base interactions energy: -398.587 where: short stacking energy: -192.150 Base-Backbone interact. energy: -1.062 local terms energy: -232.408270 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -586.045155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.045155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045155 (E_RNA) where: Base-Base interactions energy: -368.431 where: short stacking energy: -161.030 Base-Backbone interact. energy: 0.057 local terms energy: -217.671284 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -39.190 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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -577.223939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.223939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.223939 (E_RNA) where: Base-Base interactions energy: -364.919 where: short stacking energy: -157.216 Base-Backbone interact. energy: -2.809 local terms energy: -209.495569 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -400.337315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.337315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.337315 (E_RNA) where: Base-Base interactions energy: -214.004 where: short stacking energy: -80.976 Base-Backbone interact. energy: -1.236 local terms energy: -185.097818 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -5.395 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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -486.695318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.695318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.695318 (E_RNA) where: Base-Base interactions energy: -287.555 where: short stacking energy: -137.999 Base-Backbone interact. energy: -2.789 local terms energy: -196.351958 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -29.942 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -310.514358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.514358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.514358 (E_RNA) where: Base-Base interactions energy: -154.280 where: short stacking energy: -81.469 Base-Backbone interact. energy: 0.580 local terms energy: -156.813483 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -27.889 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: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -351.933072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.933072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.933072 (E_RNA) where: Base-Base interactions energy: -203.132 where: short stacking energy: -95.422 Base-Backbone interact. energy: -0.578 local terms energy: -148.222419 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -10.615 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -215.197014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.197014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.197014 (E_RNA) where: Base-Base interactions energy: -69.795 where: short stacking energy: -55.140 Base-Backbone interact. energy: -1.211 local terms energy: -144.191441 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -15.824 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -209.069702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.069702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.069702 (E_RNA) where: Base-Base interactions energy: -80.685 where: short stacking energy: -58.040 Base-Backbone interact. energy: 0.846 local terms energy: -129.230365 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: 6.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -199.345696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.345696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.345696 (E_RNA) where: Base-Base interactions energy: -79.959 where: short stacking energy: -52.740 Base-Backbone interact. energy: 2.044 local terms energy: -121.430493 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: 6.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -625.530563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.530563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.530563 (E_RNA) where: Base-Base interactions energy: -404.807 where: short stacking energy: -187.190 Base-Backbone interact. energy: -0.794 local terms energy: -219.930224 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -590.579866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.579866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.579866 (E_RNA) where: Base-Base interactions energy: -377.017 where: short stacking energy: -164.167 Base-Backbone interact. energy: 0.047 local terms energy: -213.609961 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -564.845082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.845082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.845082 (E_RNA) where: Base-Base interactions energy: -379.301 where: short stacking energy: -148.593 Base-Backbone interact. energy: -1.216 local terms energy: -184.328175 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -517.025299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.025299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.025299 (E_RNA) where: Base-Base interactions energy: -333.365 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.435 local terms energy: -183.225511 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -394.857834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.857834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.857834 (E_RNA) where: Base-Base interactions energy: -228.400 where: short stacking energy: -105.796 Base-Backbone interact. energy: -1.606 local terms energy: -164.851650 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -9.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -356.559382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.559382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.559382 (E_RNA) where: Base-Base interactions energy: -185.491 where: short stacking energy: -83.135 Base-Backbone interact. energy: 2.556 local terms energy: -173.623573 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -25.490 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: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -281.477227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.477227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.477227 (E_RNA) where: Base-Base interactions energy: -134.373 where: short stacking energy: -71.720 Base-Backbone interact. energy: -0.857 local terms energy: -146.247587 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: 1.478 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: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -225.902687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.902687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.902687 (E_RNA) where: Base-Base interactions energy: -85.482 where: short stacking energy: -64.614 Base-Backbone interact. energy: -1.192 local terms energy: -139.228356 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -5.128 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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -196.361323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.361323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.361323 (E_RNA) where: Base-Base interactions energy: -71.433 where: short stacking energy: -45.565 Base-Backbone interact. energy: -1.488 local terms energy: -123.440829 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: 9.781 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: 9 Temperature: 1.350000 Total energy: -218.221075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.221075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.221075 (E_RNA) where: Base-Base interactions energy: -95.561 where: short stacking energy: -70.799 Base-Backbone interact. energy: -0.096 local terms energy: -122.564198 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -3.919 tors. eta vs tors. theta energy: -10.886 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: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -638.258033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.258033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.258033 (E_RNA) where: Base-Base interactions energy: -413.907 where: short stacking energy: -188.036 Base-Backbone interact. energy: -0.805 local terms energy: -223.545591 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -55.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -623.234796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.234796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.234796 (E_RNA) where: Base-Base interactions energy: -399.799 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.878 local terms energy: -222.557956 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -52.655 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: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -574.587263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.587263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.587263 (E_RNA) where: Base-Base interactions energy: -387.440 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.992 local terms energy: -186.155326 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -39.602 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: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -563.537830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.537830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.537830 (E_RNA) where: Base-Base interactions energy: -364.568 where: short stacking energy: -151.786 Base-Backbone interact. energy: -0.533 local terms energy: -198.436974 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -369.010058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.010058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.010058 (E_RNA) where: Base-Base interactions energy: -216.458 where: short stacking energy: -107.410 Base-Backbone interact. energy: 0.377 local terms energy: -152.929745 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.678 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: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -441.635991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.635991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.635991 (E_RNA) where: Base-Base interactions energy: -260.844 where: short stacking energy: -117.431 Base-Backbone interact. energy: -0.295 local terms energy: -180.496936 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -25.778 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: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -372.831788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.831788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.831788 (E_RNA) where: Base-Base interactions energy: -201.757 where: short stacking energy: -100.028 Base-Backbone interact. energy: -0.645 local terms energy: -170.429816 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -17.547 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: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -227.610352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.610352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.610352 (E_RNA) where: Base-Base interactions energy: -99.408 where: short stacking energy: -58.458 Base-Backbone interact. energy: 0.668 local terms energy: -128.871261 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: 4.206 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: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -210.247836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.247836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.247836 (E_RNA) where: Base-Base interactions energy: -94.420 where: short stacking energy: -54.273 Base-Backbone interact. energy: 0.907 local terms energy: -116.734660 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: 11.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -200.584835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.584835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.584835 (E_RNA) where: Base-Base interactions energy: -85.008 where: short stacking energy: -61.911 Base-Backbone interact. energy: 1.120 local terms energy: -116.696622 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -16.409 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -636.306954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.306954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.306954 (E_RNA) where: Base-Base interactions energy: -407.052 where: short stacking energy: -192.487 Base-Backbone interact. energy: -0.814 local terms energy: -228.441022 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -54.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -660.855394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.855394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.855394 (E_RNA) where: Base-Base interactions energy: -444.743 where: short stacking energy: -192.523 Base-Backbone interact. energy: -0.452 local terms energy: -215.660755 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -576.841977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.841977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.841977 (E_RNA) where: Base-Base interactions energy: -371.715 where: short stacking energy: -154.196 Base-Backbone interact. energy: -2.154 local terms energy: -202.972687 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -570.439764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.439764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.439764 (E_RNA) where: Base-Base interactions energy: -374.834 where: short stacking energy: -160.932 Base-Backbone interact. energy: -2.345 local terms energy: -193.260674 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -369.861541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.861541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.861541 (E_RNA) where: Base-Base interactions energy: -201.146 where: short stacking energy: -129.506 Base-Backbone interact. energy: -1.801 local terms energy: -166.914714 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -426.408711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.408711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.408711 (E_RNA) where: Base-Base interactions energy: -248.906 where: short stacking energy: -78.852 Base-Backbone interact. energy: -2.319 local terms energy: -175.183729 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -14.192 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: 11 Temperature: 1.200000 Total energy: -374.991247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.991247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.991247 (E_RNA) where: Base-Base interactions energy: -229.054 where: short stacking energy: -92.316 Base-Backbone interact. energy: 0.422 local terms energy: -146.359562 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -13.021 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: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -241.649084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.649084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.649084 (E_RNA) where: Base-Base interactions energy: -96.157 where: short stacking energy: -73.094 Base-Backbone interact. energy: -0.084 local terms energy: -145.407603 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -25.765 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: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -223.441760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.441760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.441760 (E_RNA) where: Base-Base interactions energy: -93.049 where: short stacking energy: -92.543 Base-Backbone interact. energy: -0.431 local terms energy: -129.962486 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -197.174487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.174487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.174487 (E_RNA) where: Base-Base interactions energy: -64.264 where: short stacking energy: -53.206 Base-Backbone interact. energy: -1.130 local terms energy: -131.780705 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: 8.720 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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -678.179554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.179554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.179554 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -197.900 Base-Backbone interact. energy: -0.137 local terms energy: -235.735074 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -60.000 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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -589.859229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.859229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.859229 (E_RNA) where: Base-Base interactions energy: -368.689 where: short stacking energy: -166.247 Base-Backbone interact. energy: -1.975 local terms energy: -219.195336 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -541.531240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.531240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.531240 (E_RNA) where: Base-Base interactions energy: -354.550 where: short stacking energy: -145.744 Base-Backbone interact. energy: -2.036 local terms energy: -184.945241 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -30.834 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: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -590.555726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.555726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.555726 (E_RNA) where: Base-Base interactions energy: -393.998 where: short stacking energy: -155.561 Base-Backbone interact. energy: -1.307 local terms energy: -195.250105 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -465.274818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.274818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.274818 (E_RNA) where: Base-Base interactions energy: -285.973 where: short stacking energy: -148.544 Base-Backbone interact. energy: 1.004 local terms energy: -180.305219 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -339.016285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.016285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.016285 (E_RNA) where: Base-Base interactions energy: -203.264 where: short stacking energy: -93.860 Base-Backbone interact. energy: -0.218 local terms energy: -135.534825 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -16.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -347.213643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.213643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.213643 (E_RNA) where: Base-Base interactions energy: -189.760 where: short stacking energy: -80.613 Base-Backbone interact. energy: 1.917 local terms energy: -159.370936 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -26.755 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: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -265.816787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.816787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.816787 (E_RNA) where: Base-Base interactions energy: -132.380 where: short stacking energy: -75.130 Base-Backbone interact. energy: 0.482 local terms energy: -133.918650 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: 4.135 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -205.995167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.995167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.995167 (E_RNA) where: Base-Base interactions energy: -75.306 where: short stacking energy: -52.188 Base-Backbone interact. energy: -0.586 local terms energy: -130.103228 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: 5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -262.702405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.702405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.702405 (E_RNA) where: Base-Base interactions energy: -127.605 where: short stacking energy: -69.153 Base-Backbone interact. energy: -0.823 local terms energy: -134.275023 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -20.038 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: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -689.633961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.633961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.633961 (E_RNA) where: Base-Base interactions energy: -464.349 where: short stacking energy: -202.913 Base-Backbone interact. energy: -1.986 local terms energy: -223.298722 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -611.543197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.543197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.543197 (E_RNA) where: Base-Base interactions energy: -394.038 where: short stacking energy: -193.897 Base-Backbone interact. energy: -1.717 local terms energy: -215.788145 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -541.008187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.008187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.008187 (E_RNA) where: Base-Base interactions energy: -343.350 where: short stacking energy: -146.011 Base-Backbone interact. energy: -0.019 local terms energy: -197.638987 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -608.720060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.720060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.720060 (E_RNA) where: Base-Base interactions energy: -408.906 where: short stacking energy: -172.894 Base-Backbone interact. energy: 3.128 local terms energy: -202.942052 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -500.154584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.154584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.154584 (E_RNA) where: Base-Base interactions energy: -308.397 where: short stacking energy: -135.751 Base-Backbone interact. energy: -1.059 local terms energy: -190.698391 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -22.986 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: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -404.811745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.811745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.811745 (E_RNA) where: Base-Base interactions energy: -240.064 where: short stacking energy: -100.563 Base-Backbone interact. energy: 2.395 local terms energy: -167.142148 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -296.896634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.896634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.896634 (E_RNA) where: Base-Base interactions energy: -160.441 where: short stacking energy: -66.669 Base-Backbone interact. energy: -1.190 local terms energy: -135.265921 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: 9.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -265.961448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.961448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.961448 (E_RNA) where: Base-Base interactions energy: -119.725 where: short stacking energy: -78.807 Base-Backbone interact. energy: 0.015 local terms energy: -146.251477 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -202.750845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.750845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.750845 (E_RNA) where: Base-Base interactions energy: -78.512 where: short stacking energy: -52.450 Base-Backbone interact. energy: 0.209 local terms energy: -124.448116 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: 6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -262.461159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.461159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.461159 (E_RNA) where: Base-Base interactions energy: -138.816 where: short stacking energy: -79.954 Base-Backbone interact. energy: 0.850 local terms energy: -124.495634 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -704.320080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.320080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.320080 (E_RNA) where: Base-Base interactions energy: -463.889 where: short stacking energy: -195.834 Base-Backbone interact. energy: -0.574 local terms energy: -239.857501 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -62.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -582.308238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.308238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.308238 (E_RNA) where: Base-Base interactions energy: -369.342 where: short stacking energy: -175.813 Base-Backbone interact. energy: 2.352 local terms energy: -215.317766 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -618.580721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.580721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.580721 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -177.193 Base-Backbone interact. energy: 1.807 local terms energy: -205.152190 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -36.850 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: 14 Temperature: 1.050000 Total energy: -531.393663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.393663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.393663 (E_RNA) where: Base-Base interactions energy: -325.852 where: short stacking energy: -154.938 Base-Backbone interact. energy: -1.158 local terms energy: -204.384414 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -540.087862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.087862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.087862 (E_RNA) where: Base-Base interactions energy: -362.339 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.362 local terms energy: -177.386383 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -28.472 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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -452.442581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.442581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.442581 (E_RNA) where: Base-Base interactions energy: -297.823 where: short stacking energy: -139.176 Base-Backbone interact. energy: -0.468 local terms energy: -154.151473 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -28.167 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: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -311.544408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.544408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.544408 (E_RNA) where: Base-Base interactions energy: -149.742 where: short stacking energy: -92.273 Base-Backbone interact. energy: -1.025 local terms energy: -160.777266 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -248.328233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.328233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.328233 (E_RNA) where: Base-Base interactions energy: -112.013 where: short stacking energy: -61.893 Base-Backbone interact. energy: 1.093 local terms energy: -137.407860 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: 8.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -313.599855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.599855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.599855 (E_RNA) where: Base-Base interactions energy: -181.042 where: short stacking energy: -89.147 Base-Backbone interact. energy: 2.000 local terms energy: -134.557214 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -191.225075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.225075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.225075 (E_RNA) where: Base-Base interactions energy: -61.902 where: short stacking energy: -62.076 Base-Backbone interact. energy: -0.854 local terms energy: -128.469800 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -6.730 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -693.318824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.318824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.318824 (E_RNA) where: Base-Base interactions energy: -461.128 where: short stacking energy: -196.987 Base-Backbone interact. energy: -0.117 local terms energy: -232.074385 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -58.693 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: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -653.203237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.203237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.203237 (E_RNA) where: Base-Base interactions energy: -424.103 where: short stacking energy: -176.245 Base-Backbone interact. energy: -0.774 local terms energy: -228.325756 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -55.298 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -49.741 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -574.395431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.395431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.395431 (E_RNA) where: Base-Base interactions energy: -370.128 where: short stacking energy: -175.061 Base-Backbone interact. energy: 0.698 local terms energy: -204.965017 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -582.739874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.739874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.739874 (E_RNA) where: Base-Base interactions energy: -392.358 where: short stacking energy: -158.571 Base-Backbone interact. energy: -1.008 local terms energy: -189.373304 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -523.851078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.851078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.851078 (E_RNA) where: Base-Base interactions energy: -338.782 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.733 local terms energy: -184.335526 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -508.211533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.211533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.211533 (E_RNA) where: Base-Base interactions energy: -334.188 where: short stacking energy: -138.362 Base-Backbone interact. energy: -1.612 local terms energy: -172.412075 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -30.317 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: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -398.755683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.755683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.755683 (E_RNA) where: Base-Base interactions energy: -234.676 where: short stacking energy: -109.991 Base-Backbone interact. energy: 0.006 local terms energy: -164.085499 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -14.211 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: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -398.214511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.214511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.214511 (E_RNA) where: Base-Base interactions energy: -240.719 where: short stacking energy: -115.246 Base-Backbone interact. energy: 2.934 local terms energy: -160.429243 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -269.940935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.940935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.940935 (E_RNA) where: Base-Base interactions energy: -157.480 where: short stacking energy: -68.396 Base-Backbone interact. energy: -0.305 local terms energy: -112.156201 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: 2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -190.068624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.068624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.068624 (E_RNA) where: Base-Base interactions energy: -50.665 where: short stacking energy: -50.648 Base-Backbone interact. energy: -0.274 local terms energy: -139.129168 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -687.158888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.158888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.158888 (E_RNA) where: Base-Base interactions energy: -455.118 where: short stacking energy: -194.762 Base-Backbone interact. energy: 0.207 local terms energy: -232.247783 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -644.300585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.300585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.300585 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -187.215 Base-Backbone interact. energy: -0.375 local terms energy: -229.632497 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -620.038741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.038741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.038741 (E_RNA) where: Base-Base interactions energy: -404.882 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.950 local terms energy: -214.207259 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -553.294832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.294832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294832 (E_RNA) where: Base-Base interactions energy: -374.506 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.111 local terms energy: -178.677773 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -35.667 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: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -539.036469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.036469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036469 (E_RNA) where: Base-Base interactions energy: -351.820 where: short stacking energy: -166.867 Base-Backbone interact. energy: -1.131 local terms energy: -186.085584 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -42.424 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: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -514.780831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.780831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.780831 (E_RNA) where: Base-Base interactions energy: -315.151 where: short stacking energy: -150.853 Base-Backbone interact. energy: -1.324 local terms energy: -198.305149 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -445.724800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.724800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.724800 (E_RNA) where: Base-Base interactions energy: -289.215 where: short stacking energy: -137.374 Base-Backbone interact. energy: -1.710 local terms energy: -154.799577 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -356.225769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.225769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.225769 (E_RNA) where: Base-Base interactions energy: -184.804 where: short stacking energy: -104.080 Base-Backbone interact. energy: -1.314 local terms energy: -170.107490 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -27.119 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: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -227.295686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.295686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.295686 (E_RNA) where: Base-Base interactions energy: -92.604 where: short stacking energy: -49.529 Base-Backbone interact. energy: 2.525 local terms energy: -137.217384 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.245 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: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -196.408522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.408522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.408522 (E_RNA) where: Base-Base interactions energy: -84.368 where: short stacking energy: -54.877 Base-Backbone interact. energy: 1.060 local terms energy: -113.100455 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: 7.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -686.925123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.925123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.925123 (E_RNA) where: Base-Base interactions energy: -465.508 where: short stacking energy: -200.237 Base-Backbone interact. energy: -0.828 local terms energy: -220.589452 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -666.181888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.181888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.181888 (E_RNA) where: Base-Base interactions energy: -468.671 where: short stacking energy: -189.961 Base-Backbone interact. energy: -0.713 local terms energy: -196.798475 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -46.335 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: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -654.786259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.786259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.786259 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -198.762 Base-Backbone interact. energy: -0.997 local terms energy: -224.571912 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -562.014151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.014151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.014151 (E_RNA) where: Base-Base interactions energy: -354.303 where: short stacking energy: -174.025 Base-Backbone interact. energy: -1.289 local terms energy: -206.422055 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -526.537348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.537348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.537348 (E_RNA) where: Base-Base interactions energy: -330.037 where: short stacking energy: -149.169 Base-Backbone interact. energy: 0.216 local terms energy: -196.716638 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -562.936245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.936245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.936245 (E_RNA) where: Base-Base interactions energy: -362.887 where: short stacking energy: -144.267 Base-Backbone interact. energy: -2.009 local terms energy: -198.040483 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -438.003379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.003379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.003379 (E_RNA) where: Base-Base interactions energy: -269.172 where: short stacking energy: -117.230 Base-Backbone interact. energy: -0.599 local terms energy: -168.232809 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -386.221753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.221753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.221753 (E_RNA) where: Base-Base interactions energy: -252.242 where: short stacking energy: -108.168 Base-Backbone interact. energy: -2.152 local terms energy: -131.827478 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -12.994 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: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -253.476151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.476151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.476151 (E_RNA) where: Base-Base interactions energy: -119.475 where: short stacking energy: -71.902 Base-Backbone interact. energy: -0.302 local terms energy: -133.699678 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -192.310157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.310157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.310157 (E_RNA) where: Base-Base interactions energy: -65.114 where: short stacking energy: -47.368 Base-Backbone interact. energy: -1.430 local terms energy: -125.766355 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: 4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -691.547974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.547974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.547974 (E_RNA) where: Base-Base interactions energy: -481.094 where: short stacking energy: -183.085 Base-Backbone interact. energy: -2.556 local terms energy: -207.898351 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -684.968591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.968591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.968591 (E_RNA) where: Base-Base interactions energy: -469.519 where: short stacking energy: -193.207 Base-Backbone interact. energy: 0.221 local terms energy: -215.670620 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -56.607 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: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -659.256345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.256345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.256345 (E_RNA) where: Base-Base interactions energy: -456.865 where: short stacking energy: -188.388 Base-Backbone interact. energy: -1.449 local terms energy: -200.942389 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -573.136918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.136918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.136918 (E_RNA) where: Base-Base interactions energy: -381.232 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.080 local terms energy: -191.824860 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -591.992841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.992841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.992841 (E_RNA) where: Base-Base interactions energy: -387.614 where: short stacking energy: -169.546 Base-Backbone interact. energy: 2.476 local terms energy: -206.854806 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -461.320128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.320128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.320128 (E_RNA) where: Base-Base interactions energy: -285.491 where: short stacking energy: -120.264 Base-Backbone interact. energy: -1.290 local terms energy: -174.539080 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -23.739 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: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -420.430550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.430550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.430550 (E_RNA) where: Base-Base interactions energy: -254.221 where: short stacking energy: -117.357 Base-Backbone interact. energy: -0.808 local terms energy: -165.402096 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -383.489170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.489170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.489170 (E_RNA) where: Base-Base interactions energy: -223.651 where: short stacking energy: -113.374 Base-Backbone interact. energy: 0.484 local terms energy: -160.322529 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -15.621 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: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -249.315220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.315220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.315220 (E_RNA) where: Base-Base interactions energy: -122.342 where: short stacking energy: -74.258 Base-Backbone interact. energy: 1.542 local terms energy: -128.514875 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: 1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -197.307008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.307008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.307008 (E_RNA) where: Base-Base interactions energy: -63.584 where: short stacking energy: -41.352 Base-Backbone interact. energy: 3.798 local terms energy: -137.521717 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -25.308 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: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -704.824606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.824606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.824606 (E_RNA) where: Base-Base interactions energy: -488.536 where: short stacking energy: -192.060 Base-Backbone interact. energy: -0.439 local terms energy: -215.850132 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -677.444759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.444759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.444759 (E_RNA) where: Base-Base interactions energy: -466.198 where: short stacking energy: -196.514 Base-Backbone interact. energy: -0.501 local terms energy: -210.745679 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -689.580417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.580417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.580417 (E_RNA) where: Base-Base interactions energy: -452.855 where: short stacking energy: -195.656 Base-Backbone interact. energy: -1.422 local terms energy: -235.303244 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -57.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -584.060180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.060180 (E_RNA) where: Base-Base interactions energy: -381.512 where: short stacking energy: -169.712 Base-Backbone interact. energy: -2.128 local terms energy: -200.420109 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -586.274169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.274169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.274169 (E_RNA) where: Base-Base interactions energy: -401.905 where: short stacking energy: -155.265 Base-Backbone interact. energy: -1.531 local terms energy: -182.837870 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -456.119406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.119406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.119406 (E_RNA) where: Base-Base interactions energy: -291.161 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.765 local terms energy: -164.193283 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -26.644 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: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -429.265988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.265988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.265988 (E_RNA) where: Base-Base interactions energy: -245.350 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.029 local terms energy: -183.887272 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -385.967132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.967132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.967132 (E_RNA) where: Base-Base interactions energy: -237.739 where: short stacking energy: -108.335 Base-Backbone interact. energy: -0.910 local terms energy: -147.319014 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -287.541976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.541976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.541976 (E_RNA) where: Base-Base interactions energy: -145.642 where: short stacking energy: -87.701 Base-Backbone interact. energy: -0.124 local terms energy: -141.775660 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -20.888 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: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -200.140496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.140496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.140496 (E_RNA) where: Base-Base interactions energy: -53.486 where: short stacking energy: -46.836 Base-Backbone interact. energy: -0.017 local terms energy: -146.637471 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -17.830 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: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -733.039331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.039331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.039331 (E_RNA) where: Base-Base interactions energy: -510.009 where: short stacking energy: -203.925 Base-Backbone interact. energy: -2.596 local terms energy: -220.433640 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -702.032201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.032201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.032201 (E_RNA) where: Base-Base interactions energy: -484.521 where: short stacking energy: -193.343 Base-Backbone interact. energy: -1.595 local terms energy: -215.916487 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -46.655 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: 20 Temperature: 1.000000 Total energy: -650.524329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.524329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.524329 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -198.436 Base-Backbone interact. energy: 1.045 local terms energy: -217.850576 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -549.724786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.724786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.724786 (E_RNA) where: Base-Base interactions energy: -369.578 where: short stacking energy: -157.257 Base-Backbone interact. energy: -3.575 local terms energy: -176.571841 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -33.477 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: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -589.751002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.751002 (E_RNA) where: Base-Base interactions energy: -396.093 where: short stacking energy: -163.707 Base-Backbone interact. energy: -1.169 local terms energy: -192.488327 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -497.279715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.279715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.279715 (E_RNA) where: Base-Base interactions energy: -302.060 where: short stacking energy: -141.047 Base-Backbone interact. energy: -1.284 local terms energy: -193.935145 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -36.400 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: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -408.029903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.029903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.029903 (E_RNA) where: Base-Base interactions energy: -248.548 where: short stacking energy: -102.106 Base-Backbone interact. energy: -2.416 local terms energy: -157.066705 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -16.629 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: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -394.090182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.090182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.090182 (E_RNA) where: Base-Base interactions energy: -229.071 where: short stacking energy: -114.407 Base-Backbone interact. energy: 0.318 local terms energy: -165.337732 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -223.230806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.230806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.230806 (E_RNA) where: Base-Base interactions energy: -90.589 where: short stacking energy: -70.008 Base-Backbone interact. energy: -1.515 local terms energy: -131.127348 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: 3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -276.957850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.957850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.957850 (E_RNA) where: Base-Base interactions energy: -134.683 where: short stacking energy: -65.366 Base-Backbone interact. energy: -1.465 local terms energy: -140.810382 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -26.445 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: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -732.688391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.688391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.688391 (E_RNA) where: Base-Base interactions energy: -508.200 where: short stacking energy: -193.204 Base-Backbone interact. energy: 0.219 local terms energy: -224.707066 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -697.391433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.391433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.391433 (E_RNA) where: Base-Base interactions energy: -463.703 where: short stacking energy: -186.851 Base-Backbone interact. energy: -0.714 local terms energy: -232.974009 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -49.464 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: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -685.165999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.165999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.165999 (E_RNA) where: Base-Base interactions energy: -462.883 where: short stacking energy: -174.359 Base-Backbone interact. energy: -1.081 local terms energy: -221.202131 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -601.735076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.735076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.735076 (E_RNA) where: Base-Base interactions energy: -392.719 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.793 local terms energy: -208.222904 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -534.099061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.099061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.099061 (E_RNA) where: Base-Base interactions energy: -342.053 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.971 local terms energy: -191.075000 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -457.271448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.271448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.271448 (E_RNA) where: Base-Base interactions energy: -271.480 where: short stacking energy: -131.076 Base-Backbone interact. energy: -1.055 local terms energy: -184.736569 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -464.102961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.102961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.102961 (E_RNA) where: Base-Base interactions energy: -272.941 where: short stacking energy: -121.810 Base-Backbone interact. energy: -0.925 local terms energy: -190.237857 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -32.648 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: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -450.096123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.096123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.096123 (E_RNA) where: Base-Base interactions energy: -281.046 where: short stacking energy: -128.460 Base-Backbone interact. energy: -0.483 local terms energy: -168.567703 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -225.973965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.973965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.973965 (E_RNA) where: Base-Base interactions energy: -73.722 where: short stacking energy: -69.584 Base-Backbone interact. energy: 1.316 local terms energy: -153.567910 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -14.225 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: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -271.550966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.550966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.550966 (E_RNA) where: Base-Base interactions energy: -130.517 where: short stacking energy: -63.553 Base-Backbone interact. energy: 1.433 local terms energy: -142.466476 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -29.479 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: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -726.449128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.449128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.449128 (E_RNA) where: Base-Base interactions energy: -504.543 where: short stacking energy: -204.322 Base-Backbone interact. energy: 0.362 local terms energy: -222.267950 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -50.844 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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -735.370281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.370281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.370281 (E_RNA) where: Base-Base interactions energy: -500.688 where: short stacking energy: -202.144 Base-Backbone interact. energy: -0.571 local terms energy: -234.110676 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -62.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -679.126510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.126510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.126510 (E_RNA) where: Base-Base interactions energy: -475.788 where: short stacking energy: -185.796 Base-Backbone interact. energy: -2.934 local terms energy: -200.404760 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -576.732781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.732781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.732781 (E_RNA) where: Base-Base interactions energy: -378.943 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.925 local terms energy: -196.865009 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -40.085 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: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -571.384734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.384734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.384734 (E_RNA) where: Base-Base interactions energy: -372.637 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.123 local terms energy: -198.624675 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -41.993 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: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -469.600360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.600360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.600360 (E_RNA) where: Base-Base interactions energy: -272.666 where: short stacking energy: -139.246 Base-Backbone interact. energy: -1.308 local terms energy: -195.626869 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -474.637429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.637429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.637429 (E_RNA) where: Base-Base interactions energy: -276.360 where: short stacking energy: -134.457 Base-Backbone interact. energy: 0.261 local terms energy: -198.538853 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -38.145 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: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -396.026948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.026948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.026948 (E_RNA) where: Base-Base interactions energy: -237.606 where: short stacking energy: -122.176 Base-Backbone interact. energy: -1.605 local terms energy: -156.816086 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -279.846410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.846410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.846410 (E_RNA) where: Base-Base interactions energy: -129.597 where: short stacking energy: -85.100 Base-Backbone interact. energy: 2.143 local terms energy: -152.392310 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -178.205011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.205011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.205011 (E_RNA) where: Base-Base interactions energy: -56.531 where: short stacking energy: -52.175 Base-Backbone interact. energy: -0.089 local terms energy: -121.584418 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: 11.351 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: 23 Temperature: 0.900000 Total energy: -740.049452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.049452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.049452 (E_RNA) where: Base-Base interactions energy: -518.677 where: short stacking energy: -203.895 Base-Backbone interact. energy: -0.507 local terms energy: -220.866022 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -705.405423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.405423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.405423 (E_RNA) where: Base-Base interactions energy: -491.306 where: short stacking energy: -197.932 Base-Backbone interact. energy: -0.801 local terms energy: -213.298763 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -733.339394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.339394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.339394 (E_RNA) where: Base-Base interactions energy: -500.328 where: short stacking energy: -218.757 Base-Backbone interact. energy: -0.242 local terms energy: -232.769147 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -61.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -570.478220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.478220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.478220 (E_RNA) where: Base-Base interactions energy: -378.074 where: short stacking energy: -179.614 Base-Backbone interact. energy: -1.408 local terms energy: -190.996537 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -564.763523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.763523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763523 (E_RNA) where: Base-Base interactions energy: -354.829 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.751 local terms energy: -209.183784 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -48.015 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: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -476.385977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.385977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.385977 (E_RNA) where: Base-Base interactions energy: -284.267 where: short stacking energy: -129.245 Base-Backbone interact. energy: -0.499 local terms energy: -191.619980 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -449.449548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.449548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.449548 (E_RNA) where: Base-Base interactions energy: -273.558 where: short stacking energy: -131.941 Base-Backbone interact. energy: 0.162 local terms energy: -176.053155 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -346.223263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.223263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.223263 (E_RNA) where: Base-Base interactions energy: -196.473 where: short stacking energy: -105.615 Base-Backbone interact. energy: 0.888 local terms energy: -150.638426 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -26.345 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: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -271.076257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.076257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.076257 (E_RNA) where: Base-Base interactions energy: -121.253 where: short stacking energy: -71.445 Base-Backbone interact. energy: -1.452 local terms energy: -148.371094 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -237.117491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.117491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.117491 (E_RNA) where: Base-Base interactions energy: -90.914 where: short stacking energy: -52.639 Base-Backbone interact. energy: -0.886 local terms energy: -145.317937 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -17.052 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: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -720.093810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.093810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.093810 (E_RNA) where: Base-Base interactions energy: -490.749 where: short stacking energy: -205.700 Base-Backbone interact. energy: -1.193 local terms energy: -228.151432 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -44.418 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: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -722.547586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.547586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.547586 (E_RNA) where: Base-Base interactions energy: -502.038 where: short stacking energy: -210.892 Base-Backbone interact. energy: -1.001 local terms energy: -219.508430 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -62.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -678.323767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.323767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.323767 (E_RNA) where: Base-Base interactions energy: -455.991 where: short stacking energy: -207.576 Base-Backbone interact. energy: -0.384 local terms energy: -221.948434 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -57.209 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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -613.106384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.106384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.106384 (E_RNA) where: Base-Base interactions energy: -392.279 where: short stacking energy: -175.816 Base-Backbone interact. energy: -3.060 local terms energy: -217.768172 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -49.112 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: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -537.655439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.655439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.655439 (E_RNA) where: Base-Base interactions energy: -346.562 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.937 local terms energy: -190.156574 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -550.174650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.174650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.174650 (E_RNA) where: Base-Base interactions energy: -357.397 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.303 local terms energy: -192.474664 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -439.055478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.055478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.055478 (E_RNA) where: Base-Base interactions energy: -268.994 where: short stacking energy: -131.699 Base-Backbone interact. energy: 0.809 local terms energy: -170.870829 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -353.183376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.183376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.183376 (E_RNA) where: Base-Base interactions energy: -186.082 where: short stacking energy: -101.476 Base-Backbone interact. energy: 0.363 local terms energy: -167.464279 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -12.850 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: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -270.382497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.382497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.382497 (E_RNA) where: Base-Base interactions energy: -134.458 where: short stacking energy: -80.782 Base-Backbone interact. energy: -0.067 local terms energy: -135.856997 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -223.334193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.334193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.334193 (E_RNA) where: Base-Base interactions energy: -90.732 where: short stacking energy: -62.640 Base-Backbone interact. energy: -0.937 local terms energy: -131.665461 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -704.340648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.340648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.340648 (E_RNA) where: Base-Base interactions energy: -474.806 where: short stacking energy: -196.905 Base-Backbone interact. energy: -1.705 local terms energy: -227.828964 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -752.787417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.787417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.787417 (E_RNA) where: Base-Base interactions energy: -522.715 where: short stacking energy: -197.880 Base-Backbone interact. energy: 0.886 local terms energy: -230.958958 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -670.696066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.696066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.696066 (E_RNA) where: Base-Base interactions energy: -450.082 where: short stacking energy: -187.749 Base-Backbone interact. energy: -1.591 local terms energy: -219.023632 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -49.673 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: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -588.102156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.102156 (E_RNA) where: Base-Base interactions energy: -394.014 where: short stacking energy: -160.201 Base-Backbone interact. energy: -1.240 local terms energy: -192.848220 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -528.472000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.472000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.472000 (E_RNA) where: Base-Base interactions energy: -332.379 where: short stacking energy: -154.950 Base-Backbone interact. energy: 0.557 local terms energy: -196.650587 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -478.411770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.411770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.411770 (E_RNA) where: Base-Base interactions energy: -290.666 where: short stacking energy: -145.927 Base-Backbone interact. energy: 4.838 local terms energy: -192.584357 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -29.929 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: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -509.954932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.954932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.954932 (E_RNA) where: Base-Base interactions energy: -340.577 where: short stacking energy: -148.805 Base-Backbone interact. energy: -1.740 local terms energy: -167.637966 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -285.292982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.292982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.292982 (E_RNA) where: Base-Base interactions energy: -139.113 where: short stacking energy: -80.323 Base-Backbone interact. energy: -0.134 local terms energy: -146.046459 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -291.579655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.579655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.579655 (E_RNA) where: Base-Base interactions energy: -161.188 where: short stacking energy: -88.295 Base-Backbone interact. energy: 1.091 local terms energy: -131.483062 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: 1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -181.842229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.842229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.842229 (E_RNA) where: Base-Base interactions energy: -58.501 where: short stacking energy: -50.035 Base-Backbone interact. energy: -2.118 local terms energy: -121.223445 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: 7.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -746.952156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.952156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.952156 (E_RNA) where: Base-Base interactions energy: -514.297 where: short stacking energy: -196.926 Base-Backbone interact. energy: -1.900 local terms energy: -230.754986 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -711.661645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.661645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.661645 (E_RNA) where: Base-Base interactions energy: -476.089 where: short stacking energy: -196.231 Base-Backbone interact. energy: -0.949 local terms energy: -234.623799 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -56.960 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -48.273 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: 26 Temperature: 1.000000 Total energy: -694.038122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.038122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.038122 (E_RNA) where: Base-Base interactions energy: -464.730 where: short stacking energy: -195.892 Base-Backbone interact. energy: -0.949 local terms energy: -228.359335 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -56.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -592.875877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.875877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.875877 (E_RNA) where: Base-Base interactions energy: -382.349 where: short stacking energy: -152.419 Base-Backbone interact. energy: -2.514 local terms energy: -208.013264 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -43.059 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: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -497.790581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.790581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.790581 (E_RNA) where: Base-Base interactions energy: -301.414 where: short stacking energy: -147.298 Base-Backbone interact. energy: -0.325 local terms energy: -196.051060 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -490.418443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.418443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.418443 (E_RNA) where: Base-Base interactions energy: -319.332 where: short stacking energy: -131.670 Base-Backbone interact. energy: 0.097 local terms energy: -171.182921 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -528.568968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.568968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.568968 (E_RNA) where: Base-Base interactions energy: -360.874 where: short stacking energy: -142.073 Base-Backbone interact. energy: -1.366 local terms energy: -166.328259 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -299.450169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.450169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.450169 (E_RNA) where: Base-Base interactions energy: -135.995 where: short stacking energy: -89.317 Base-Backbone interact. energy: 0.881 local terms energy: -164.336025 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -277.314954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.314954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.314954 (E_RNA) where: Base-Base interactions energy: -128.345 where: short stacking energy: -82.506 Base-Backbone interact. energy: 0.491 local terms energy: -149.461095 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -200.997665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.997665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.997665 (E_RNA) where: Base-Base interactions energy: -92.567 where: short stacking energy: -77.005 Base-Backbone interact. energy: 0.096 local terms energy: -108.526787 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: 9.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -744.435182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.435182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.435182 (E_RNA) where: Base-Base interactions energy: -521.449 where: short stacking energy: -186.275 Base-Backbone interact. energy: -0.675 local terms energy: -222.310239 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -714.569320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.569320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.569320 (E_RNA) where: Base-Base interactions energy: -493.070 where: short stacking energy: -218.919 Base-Backbone interact. energy: -1.121 local terms energy: -220.378606 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -59.553 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: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -684.422833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.422833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.422833 (E_RNA) where: Base-Base interactions energy: -478.432 where: short stacking energy: -195.705 Base-Backbone interact. energy: -1.638 local terms energy: -204.352895 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -46.794 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: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -629.024002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.024002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.024002 (E_RNA) where: Base-Base interactions energy: -395.661 where: short stacking energy: -171.614 Base-Backbone interact. energy: -2.799 local terms energy: -230.564798 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -52.283 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: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -495.919682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.919682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.919682 (E_RNA) where: Base-Base interactions energy: -299.467 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.246 local terms energy: -196.206745 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -530.860380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.860380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.860380 (E_RNA) where: Base-Base interactions energy: -350.969 where: short stacking energy: -141.160 Base-Backbone interact. energy: 0.147 local terms energy: -180.038056 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -29.465 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: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -468.965387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.965387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.965387 (E_RNA) where: Base-Base interactions energy: -299.781 where: short stacking energy: -148.527 Base-Backbone interact. energy: 0.256 local terms energy: -169.439891 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -33.171 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: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -312.781487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.781487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.781487 (E_RNA) where: Base-Base interactions energy: -165.870 where: short stacking energy: -75.067 Base-Backbone interact. energy: -0.778 local terms energy: -146.132970 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -273.529006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.529006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.529006 (E_RNA) where: Base-Base interactions energy: -120.261 where: short stacking energy: -66.364 Base-Backbone interact. energy: -0.653 local terms energy: -152.615347 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -16.556 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -209.819229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.819229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.819229 (E_RNA) where: Base-Base interactions energy: -59.597 where: short stacking energy: -57.417 Base-Backbone interact. energy: -0.001 local terms energy: -150.220879 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -26.278 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: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -751.857274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.857274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.857274 (E_RNA) where: Base-Base interactions energy: -522.517 where: short stacking energy: -194.728 Base-Backbone interact. energy: 0.407 local terms energy: -229.746471 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -47.629 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: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -709.837430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.837430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.837430 (E_RNA) where: Base-Base interactions energy: -468.767 where: short stacking energy: -195.721 Base-Backbone interact. energy: -1.962 local terms energy: -239.108619 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -62.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -680.565849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.565849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.565849 (E_RNA) where: Base-Base interactions energy: -460.295 where: short stacking energy: -196.895 Base-Backbone interact. energy: -0.079 local terms energy: -220.192366 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -54.503 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: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -614.646025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.646025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.646025 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -175.553 Base-Backbone interact. energy: 1.247 local terms energy: -207.737367 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -564.760977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.760977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760977 (E_RNA) where: Base-Base interactions energy: -381.804 where: short stacking energy: -149.563 Base-Backbone interact. energy: 0.146 local terms energy: -183.102988 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -500.124036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.124036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.124036 (E_RNA) where: Base-Base interactions energy: -299.669 where: short stacking energy: -143.844 Base-Backbone interact. energy: -1.649 local terms energy: -198.806179 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -418.782382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.782382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.782382 (E_RNA) where: Base-Base interactions energy: -244.515 where: short stacking energy: -119.295 Base-Backbone interact. energy: 0.281 local terms energy: -174.548108 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -20.889 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: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -323.760839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.760839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.760839 (E_RNA) where: Base-Base interactions energy: -181.165 where: short stacking energy: -93.034 Base-Backbone interact. energy: -1.178 local terms energy: -141.417822 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -323.448441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.448441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.448441 (E_RNA) where: Base-Base interactions energy: -180.442 where: short stacking energy: -79.418 Base-Backbone interact. energy: -0.425 local terms energy: -142.581495 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -24.792 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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -212.120845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.120845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.120845 (E_RNA) where: Base-Base interactions energy: -80.402 where: short stacking energy: -52.599 Base-Backbone interact. energy: 3.559 local terms energy: -135.277890 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -25.508 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: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -724.640686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.640686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.640686 (E_RNA) where: Base-Base interactions energy: -489.880 where: short stacking energy: -205.659 Base-Backbone interact. energy: -0.671 local terms energy: -234.089570 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -51.943 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: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -739.923184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.923184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.923184 (E_RNA) where: Base-Base interactions energy: -500.655 where: short stacking energy: -193.305 Base-Backbone interact. energy: 0.085 local terms energy: -239.354108 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -59.087 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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -670.974707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.974707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.974707 (E_RNA) where: Base-Base interactions energy: -464.032 where: short stacking energy: -174.418 Base-Backbone interact. energy: -0.867 local terms energy: -206.075801 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -604.681481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.681481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.681481 (E_RNA) where: Base-Base interactions energy: -406.606 where: short stacking energy: -164.145 Base-Backbone interact. energy: -1.687 local terms energy: -196.388593 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -576.170776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.170776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.170776 (E_RNA) where: Base-Base interactions energy: -376.091 where: short stacking energy: -145.742 Base-Backbone interact. energy: -1.970 local terms energy: -198.109182 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -42.342 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: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -498.431806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.431806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.431806 (E_RNA) where: Base-Base interactions energy: -309.232 where: short stacking energy: -144.289 Base-Backbone interact. energy: -0.906 local terms energy: -188.294279 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -423.131729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.131729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.131729 (E_RNA) where: Base-Base interactions energy: -256.625 where: short stacking energy: -104.034 Base-Backbone interact. energy: -1.431 local terms energy: -165.076126 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -20.400 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -291.359195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.359195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.359195 (E_RNA) where: Base-Base interactions energy: -143.823 where: short stacking energy: -101.099 Base-Backbone interact. energy: 0.937 local terms energy: -148.473020 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -295.251192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.251192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.251192 (E_RNA) where: Base-Base interactions energy: -150.634 where: short stacking energy: -89.416 Base-Backbone interact. energy: 1.857 local terms energy: -146.474593 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -10.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -192.448488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.448488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.448488 (E_RNA) where: Base-Base interactions energy: -83.770 where: short stacking energy: -62.737 Base-Backbone interact. energy: 1.549 local terms energy: -110.227551 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: 4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -737.241277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.241277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.241277 (E_RNA) where: Base-Base interactions energy: -493.695 where: short stacking energy: -208.359 Base-Backbone interact. energy: -0.885 local terms energy: -242.660854 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -62.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -730.340786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.340786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.340786 (E_RNA) where: Base-Base interactions energy: -510.143 where: short stacking energy: -196.709 Base-Backbone interact. energy: -2.215 local terms energy: -217.983306 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -46.276 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: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -691.782003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.782003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.782003 (E_RNA) where: Base-Base interactions energy: -480.089 where: short stacking energy: -194.061 Base-Backbone interact. energy: 1.124 local terms energy: -212.816522 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -607.177116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.177116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.177116 (E_RNA) where: Base-Base interactions energy: -419.361 where: short stacking energy: -155.458 Base-Backbone interact. energy: -1.488 local terms energy: -186.327505 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -583.316549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.316549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.316549 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -171.185 Base-Backbone interact. energy: -2.564 local terms energy: -187.411938 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -507.963538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.963538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.963538 (E_RNA) where: Base-Base interactions energy: -301.988 where: short stacking energy: -146.033 Base-Backbone interact. energy: -0.373 local terms energy: -205.602099 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -503.126177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.126177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.126177 (E_RNA) where: Base-Base interactions energy: -318.397 where: short stacking energy: -139.721 Base-Backbone interact. energy: -1.721 local terms energy: -183.007995 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -333.519803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.519803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.519803 (E_RNA) where: Base-Base interactions energy: -166.389 where: short stacking energy: -86.748 Base-Backbone interact. energy: -1.224 local terms energy: -165.906944 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -330.866124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.866124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.866124 (E_RNA) where: Base-Base interactions energy: -157.645 where: short stacking energy: -80.301 Base-Backbone interact. energy: 3.343 local terms energy: -176.563649 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -23.373 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -203.181912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.181912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.181912 (E_RNA) where: Base-Base interactions energy: -74.393 where: short stacking energy: -46.887 Base-Backbone interact. energy: -0.817 local terms energy: -127.971142 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: 6.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -731.109431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.109431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.109431 (E_RNA) where: Base-Base interactions energy: -512.377 where: short stacking energy: -219.027 Base-Backbone interact. energy: -0.325 local terms energy: -218.407322 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -59.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -744.588125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.588125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.588125 (E_RNA) where: Base-Base interactions energy: -521.609 where: short stacking energy: -205.180 Base-Backbone interact. energy: -1.360 local terms energy: -221.619380 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -58.019 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: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -702.212636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.212636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.212636 (E_RNA) where: Base-Base interactions energy: -468.928 where: short stacking energy: -192.208 Base-Backbone interact. energy: -2.275 local terms energy: -231.009879 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -53.410 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: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -603.285515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.285515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.285515 (E_RNA) where: Base-Base interactions energy: -400.248 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.919 local terms energy: -202.118261 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -44.548 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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -602.161474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.161474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.161474 (E_RNA) where: Base-Base interactions energy: -416.786 where: short stacking energy: -153.046 Base-Backbone interact. energy: -1.066 local terms energy: -184.309607 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -533.704772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.704772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.704772 (E_RNA) where: Base-Base interactions energy: -340.669 where: short stacking energy: -133.566 Base-Backbone interact. energy: 0.465 local terms energy: -193.500372 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -504.728978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.728978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.728978 (E_RNA) where: Base-Base interactions energy: -318.806 where: short stacking energy: -150.783 Base-Backbone interact. energy: 0.670 local terms energy: -186.593398 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -35.477 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: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -257.525923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.525923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.525923 (E_RNA) where: Base-Base interactions energy: -134.429 where: short stacking energy: -74.150 Base-Backbone interact. energy: -1.732 local terms energy: -121.364860 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: 12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -300.649104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.649104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.649104 (E_RNA) where: Base-Base interactions energy: -154.895 where: short stacking energy: -69.736 Base-Backbone interact. energy: -1.089 local terms energy: -144.665354 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -192.352889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.352889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.352889 (E_RNA) where: Base-Base interactions energy: -69.006 where: short stacking energy: -64.944 Base-Backbone interact. energy: -0.456 local terms energy: -122.891054 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -2.049 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: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -770.050087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.050087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.050087 (E_RNA) where: Base-Base interactions energy: -540.374 where: short stacking energy: -199.165 Base-Backbone interact. energy: -0.414 local terms energy: -229.261622 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -716.005716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.005716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.005716 (E_RNA) where: Base-Base interactions energy: -491.669 where: short stacking energy: -206.855 Base-Backbone interact. energy: -1.495 local terms energy: -222.842032 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -696.633917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.633917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.633917 (E_RNA) where: Base-Base interactions energy: -480.213 where: short stacking energy: -204.426 Base-Backbone interact. energy: -1.399 local terms energy: -215.021790 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -641.168201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.168201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.168201 (E_RNA) where: Base-Base interactions energy: -436.864 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.494 local terms energy: -203.810259 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -46.809 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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -589.947132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.947132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.947132 (E_RNA) where: Base-Base interactions energy: -407.124 where: short stacking energy: -165.402 Base-Backbone interact. energy: 0.292 local terms energy: -183.115466 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -530.056284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.056284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.056284 (E_RNA) where: Base-Base interactions energy: -337.893 where: short stacking energy: -152.875 Base-Backbone interact. energy: -0.473 local terms energy: -191.690342 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -510.912974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.912974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.912974 (E_RNA) where: Base-Base interactions energy: -314.368 where: short stacking energy: -136.585 Base-Backbone interact. energy: 0.546 local terms energy: -197.090858 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -293.471713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.471713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.471713 (E_RNA) where: Base-Base interactions energy: -150.721 where: short stacking energy: -71.998 Base-Backbone interact. energy: 0.161 local terms energy: -142.911875 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -325.320983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.320983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.320983 (E_RNA) where: Base-Base interactions energy: -176.349 where: short stacking energy: -88.636 Base-Backbone interact. energy: -0.434 local terms energy: -148.537656 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -178.959856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.959856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.959856 (E_RNA) where: Base-Base interactions energy: -52.497 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.500 local terms energy: -125.962432 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: 10.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -747.258992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.258992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.258992 (E_RNA) where: Base-Base interactions energy: -519.287 where: short stacking energy: -206.069 Base-Backbone interact. energy: -0.481 local terms energy: -227.490851 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -56.561 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: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -710.921567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.921567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.921567 (E_RNA) where: Base-Base interactions energy: -486.202 where: short stacking energy: -200.014 Base-Backbone interact. energy: 1.585 local terms energy: -226.304639 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -722.389871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.389871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.389871 (E_RNA) where: Base-Base interactions energy: -499.545 where: short stacking energy: -219.328 Base-Backbone interact. energy: -2.159 local terms energy: -220.685324 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -643.863760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.863760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.863760 (E_RNA) where: Base-Base interactions energy: -439.851 where: short stacking energy: -182.308 Base-Backbone interact. energy: -0.769 local terms energy: -203.243416 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -624.809530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.809530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.809530 (E_RNA) where: Base-Base interactions energy: -424.620 where: short stacking energy: -174.593 Base-Backbone interact. energy: 1.372 local terms energy: -201.561771 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -547.807278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.807278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.807278 (E_RNA) where: Base-Base interactions energy: -362.280 where: short stacking energy: -135.243 Base-Backbone interact. energy: -0.695 local terms energy: -184.832650 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -509.041812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.041812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.041812 (E_RNA) where: Base-Base interactions energy: -327.439 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.378 local terms energy: -181.224784 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -291.520164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.520164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.520164 (E_RNA) where: Base-Base interactions energy: -150.037 where: short stacking energy: -84.043 Base-Backbone interact. energy: 0.032 local terms energy: -141.515427 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -7.228 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: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -269.512794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.512794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.512794 (E_RNA) where: Base-Base interactions energy: -134.349 where: short stacking energy: -71.349 Base-Backbone interact. energy: -2.258 local terms energy: -132.906132 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: 8.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -191.148160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.148160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.148160 (E_RNA) where: Base-Base interactions energy: -71.778 where: short stacking energy: -47.725 Base-Backbone interact. energy: 2.726 local terms energy: -122.095751 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -22.926 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: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -773.870623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.870623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.870623 (E_RNA) where: Base-Base interactions energy: -552.386 where: short stacking energy: -202.748 Base-Backbone interact. energy: 1.331 local terms energy: -222.815403 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -61.362 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: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -694.446617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.446617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.446617 (E_RNA) where: Base-Base interactions energy: -487.416 where: short stacking energy: -195.945 Base-Backbone interact. energy: -0.751 local terms energy: -206.280055 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -51.507 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -681.911639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.911639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.911639 (E_RNA) where: Base-Base interactions energy: -463.599 where: short stacking energy: -185.571 Base-Backbone interact. energy: 0.970 local terms energy: -219.282015 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -613.472613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.472613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.472613 (E_RNA) where: Base-Base interactions energy: -420.838 where: short stacking energy: -176.117 Base-Backbone interact. energy: -0.627 local terms energy: -192.008097 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -628.630764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.630764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.630764 (E_RNA) where: Base-Base interactions energy: -435.862 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.557 local terms energy: -192.212686 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -44.112 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: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -499.756234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.756234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.756234 (E_RNA) where: Base-Base interactions energy: -318.554 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.705 local terms energy: -180.498217 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -32.076 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: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -518.573182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.573182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.573182 (E_RNA) where: Base-Base interactions energy: -339.945 where: short stacking energy: -137.120 Base-Backbone interact. energy: 0.427 local terms energy: -179.055074 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -34.024 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: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -280.356429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.356429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.356429 (E_RNA) where: Base-Base interactions energy: -136.451 where: short stacking energy: -72.505 Base-Backbone interact. energy: 0.326 local terms energy: -144.231469 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -22.263 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: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -226.972561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.972561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.972561 (E_RNA) where: Base-Base interactions energy: -96.147 where: short stacking energy: -77.470 Base-Backbone interact. energy: -0.682 local terms energy: -130.143564 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -18.871 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -185.767568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.767568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.767568 (E_RNA) where: Base-Base interactions energy: -63.588 where: short stacking energy: -47.523 Base-Backbone interact. energy: 0.274 local terms energy: -122.453643 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -776.599376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.599376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.599376 (E_RNA) where: Base-Base interactions energy: -546.025 where: short stacking energy: -204.362 Base-Backbone interact. energy: -0.921 local terms energy: -229.652913 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -54.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -685.488727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.488727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.488727 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -193.510 Base-Backbone interact. energy: -0.760 local terms energy: -245.568869 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -57.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -687.642303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.642303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.642303 (E_RNA) where: Base-Base interactions energy: -468.994 where: short stacking energy: -180.802 Base-Backbone interact. energy: -1.665 local terms energy: -216.983437 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -42.892 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: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -634.389478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.389478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.389478 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -182.672 Base-Backbone interact. energy: -0.685 local terms energy: -200.395370 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -53.464 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: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -600.796736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.796736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.796736 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -166.783 Base-Backbone interact. energy: 0.622 local terms energy: -186.351271 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -43.331 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: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -515.335199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.335199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.335199 (E_RNA) where: Base-Base interactions energy: -321.694 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.803 local terms energy: -192.838644 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -40.184 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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -506.873697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.873697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.873697 (E_RNA) where: Base-Base interactions energy: -312.433 where: short stacking energy: -139.568 Base-Backbone interact. energy: -0.298 local terms energy: -194.142940 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -248.978331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.978331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.978331 (E_RNA) where: Base-Base interactions energy: -96.501 where: short stacking energy: -66.208 Base-Backbone interact. energy: -1.233 local terms energy: -151.244883 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -241.341745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.341745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.341745 (E_RNA) where: Base-Base interactions energy: -108.458 where: short stacking energy: -57.897 Base-Backbone interact. energy: -0.858 local terms energy: -132.025662 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: 7.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -198.520676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.520676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.520676 (E_RNA) where: Base-Base interactions energy: -55.359 where: short stacking energy: -50.631 Base-Backbone interact. energy: 0.467 local terms energy: -143.628542 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -782.345129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.345129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.345129 (E_RNA) where: Base-Base interactions energy: -565.107 where: short stacking energy: -193.042 Base-Backbone interact. energy: -1.052 local terms energy: -216.185533 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -693.245938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.245938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.245938 (E_RNA) where: Base-Base interactions energy: -472.587 where: short stacking energy: -205.988 Base-Backbone interact. energy: -1.987 local terms energy: -218.672010 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -687.452335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.452335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.452335 (E_RNA) where: Base-Base interactions energy: -479.532 where: short stacking energy: -194.087 Base-Backbone interact. energy: -0.682 local terms energy: -207.238624 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -620.784027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.784027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.784027 (E_RNA) where: Base-Base interactions energy: -409.926 where: short stacking energy: -174.798 Base-Backbone interact. energy: -1.133 local terms energy: -209.724742 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -50.810 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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -579.745816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.745816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.745816 (E_RNA) where: Base-Base interactions energy: -400.249 where: short stacking energy: -162.345 Base-Backbone interact. energy: 3.361 local terms energy: -182.857349 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -510.792104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.792104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.792104 (E_RNA) where: Base-Base interactions energy: -323.519 where: short stacking energy: -151.977 Base-Backbone interact. energy: 1.652 local terms energy: -188.924292 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -36.350 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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -503.896602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.896602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.896602 (E_RNA) where: Base-Base interactions energy: -301.214 where: short stacking energy: -126.057 Base-Backbone interact. energy: -0.459 local terms energy: -202.223964 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -215.786830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.786830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.786830 (E_RNA) where: Base-Base interactions energy: -82.274 where: short stacking energy: -73.229 Base-Backbone interact. energy: -1.873 local terms energy: -131.639083 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -8.711 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: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -210.777933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.777933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.777933 (E_RNA) where: Base-Base interactions energy: -81.083 where: short stacking energy: -78.386 Base-Backbone interact. energy: 2.741 local terms energy: -132.435976 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -12.251 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: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -207.284400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.284400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.284400 (E_RNA) where: Base-Base interactions energy: -80.027 where: short stacking energy: -67.426 Base-Backbone interact. energy: -0.948 local terms energy: -126.310094 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -16.656 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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -783.661537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.661537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.661537 (E_RNA) where: Base-Base interactions energy: -547.567 where: short stacking energy: -213.319 Base-Backbone interact. energy: 0.267 local terms energy: -236.361643 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -59.411 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: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -707.362040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.362040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.362040 (E_RNA) where: Base-Base interactions energy: -474.925 where: short stacking energy: -214.446 Base-Backbone interact. energy: -3.531 local terms energy: -228.905207 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -58.609 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: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -675.033351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.033351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.033351 (E_RNA) where: Base-Base interactions energy: -469.167 where: short stacking energy: -193.777 Base-Backbone interact. energy: -0.594 local terms energy: -205.271900 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -607.739501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.739501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.739501 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.605 local terms energy: -191.562009 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -40.895 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: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -630.015678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.015678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.015678 (E_RNA) where: Base-Base interactions energy: -444.944 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.741 local terms energy: -184.330944 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -34.459 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: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -546.197106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.197106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197106 (E_RNA) where: Base-Base interactions energy: -349.216 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.620 local terms energy: -196.360935 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -493.888372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.888372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.888372 (E_RNA) where: Base-Base interactions energy: -323.782 where: short stacking energy: -135.500 Base-Backbone interact. energy: 0.906 local terms energy: -171.012339 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -217.888915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.888915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.888915 (E_RNA) where: Base-Base interactions energy: -82.259 where: short stacking energy: -71.488 Base-Backbone interact. energy: -1.159 local terms energy: -134.471383 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: 6.850 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: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -226.173639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.173639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.173639 (E_RNA) where: Base-Base interactions energy: -97.799 where: short stacking energy: -70.272 Base-Backbone interact. energy: -0.838 local terms energy: -127.535734 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: 8.085 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: 37 Temperature: 1.350000 Total energy: -185.059422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.059422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.059422 (E_RNA) where: Base-Base interactions energy: -64.665 where: short stacking energy: -45.955 Base-Backbone interact. energy: -0.759 local terms energy: -119.635371 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: 13.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -759.045120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.045120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.045120 (E_RNA) where: Base-Base interactions energy: -525.057 where: short stacking energy: -194.081 Base-Backbone interact. energy: -1.399 local terms energy: -232.588822 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -711.028810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.028810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.028810 (E_RNA) where: Base-Base interactions energy: -477.967 where: short stacking energy: -219.008 Base-Backbone interact. energy: -0.876 local terms energy: -232.185101 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -62.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -665.954645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.954645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.954645 (E_RNA) where: Base-Base interactions energy: -462.818 where: short stacking energy: -184.771 Base-Backbone interact. energy: -2.115 local terms energy: -201.021573 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -611.116347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.116347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.116347 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.536 local terms energy: -211.504374 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -591.733029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.733029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.733029 (E_RNA) where: Base-Base interactions energy: -375.718 where: short stacking energy: -179.228 Base-Backbone interact. energy: -0.301 local terms energy: -215.713942 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -630.386794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.386794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.386794 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.724 local terms energy: -208.900227 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -38.391 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: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -466.450804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.450804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.450804 (E_RNA) where: Base-Base interactions energy: -288.957 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.659 local terms energy: -176.834940 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -240.977471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.977471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.977471 (E_RNA) where: Base-Base interactions energy: -112.749 where: short stacking energy: -71.900 Base-Backbone interact. energy: 1.373 local terms energy: -129.601418 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -234.629992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.629992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.629992 (E_RNA) where: Base-Base interactions energy: -99.075 where: short stacking energy: -65.238 Base-Backbone interact. energy: -0.544 local terms energy: -135.011232 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -7.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -197.150286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.150286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.150286 (E_RNA) where: Base-Base interactions energy: -71.643 where: short stacking energy: -22.804 Base-Backbone interact. energy: -0.470 local terms energy: -125.036814 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: 12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -775.679824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.679824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.679824 (E_RNA) where: Base-Base interactions energy: -556.014 where: short stacking energy: -199.473 Base-Backbone interact. energy: -1.199 local terms energy: -218.467192 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -47.180 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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -688.213743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.213743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.213743 (E_RNA) where: Base-Base interactions energy: -474.565 where: short stacking energy: -201.744 Base-Backbone interact. energy: -1.120 local terms energy: -212.528718 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -48.556 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -657.933302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.933302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.933302 (E_RNA) where: Base-Base interactions energy: -430.797 where: short stacking energy: -188.548 Base-Backbone interact. energy: -0.951 local terms energy: -226.185579 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -599.245619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.245619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.245619 (E_RNA) where: Base-Base interactions energy: -405.944 where: short stacking energy: -171.292 Base-Backbone interact. energy: -1.663 local terms energy: -191.639251 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -626.732334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.732334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.732334 (E_RNA) where: Base-Base interactions energy: -399.433 where: short stacking energy: -182.887 Base-Backbone interact. energy: 0.168 local terms energy: -227.467089 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -55.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -582.830295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.830295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.830295 (E_RNA) where: Base-Base interactions energy: -409.032 where: short stacking energy: -162.748 Base-Backbone interact. energy: 0.346 local terms energy: -174.144517 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -512.100197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.100197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.100197 (E_RNA) where: Base-Base interactions energy: -327.458 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.467 local terms energy: -184.175200 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -45.380 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: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -265.822742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.822742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.822742 (E_RNA) where: Base-Base interactions energy: -129.117 where: short stacking energy: -62.518 Base-Backbone interact. energy: 1.858 local terms energy: -138.564095 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -23.049 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: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -206.011247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.011247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.011247 (E_RNA) where: Base-Base interactions energy: -68.098 where: short stacking energy: -58.925 Base-Backbone interact. energy: 2.356 local terms energy: -140.269269 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: 4.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -246.752703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.752703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.752703 (E_RNA) where: Base-Base interactions energy: -121.098 where: short stacking energy: -86.015 Base-Backbone interact. energy: -1.160 local terms energy: -124.494372 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -793.638201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.638201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.638201 (E_RNA) where: Base-Base interactions energy: -549.757 where: short stacking energy: -207.750 Base-Backbone interact. energy: -0.537 local terms energy: -243.344792 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -46.683 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: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -695.201908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.201908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.201908 (E_RNA) where: Base-Base interactions energy: -480.953 where: short stacking energy: -197.682 Base-Backbone interact. energy: -0.857 local terms energy: -213.392002 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -54.445 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: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -640.573403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.573403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.573403 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -193.195 Base-Backbone interact. energy: 0.247 local terms energy: -208.236398 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -658.662491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.662491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.662491 (E_RNA) where: Base-Base interactions energy: -437.760 where: short stacking energy: -190.179 Base-Backbone interact. energy: -0.448 local terms energy: -220.454732 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -635.467041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.467041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.467041 (E_RNA) where: Base-Base interactions energy: -431.884 where: short stacking energy: -167.951 Base-Backbone interact. energy: -1.979 local terms energy: -201.604028 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -543.060819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.060819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.060819 (E_RNA) where: Base-Base interactions energy: -360.661 where: short stacking energy: -166.149 Base-Backbone interact. energy: 0.160 local terms energy: -182.559960 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -44.539 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: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -549.967737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.967737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.967737 (E_RNA) where: Base-Base interactions energy: -358.150 where: short stacking energy: -150.254 Base-Backbone interact. energy: 0.165 local terms energy: -191.982998 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -41.683 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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -291.080021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.080021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.080021 (E_RNA) where: Base-Base interactions energy: -142.885 where: short stacking energy: -75.422 Base-Backbone interact. energy: -1.815 local terms energy: -146.380266 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -209.696771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.696771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.696771 (E_RNA) where: Base-Base interactions energy: -71.104 where: short stacking energy: -51.186 Base-Backbone interact. energy: -1.837 local terms energy: -136.756181 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: 0.638 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: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -214.777075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.777075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.777075 (E_RNA) where: Base-Base interactions energy: -74.971 where: short stacking energy: -60.243 Base-Backbone interact. energy: -0.808 local terms energy: -138.998739 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: 0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -776.189275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.189275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.189275 (E_RNA) where: Base-Base interactions energy: -554.580 where: short stacking energy: -205.526 Base-Backbone interact. energy: -0.745 local terms energy: -220.864367 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -53.418 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: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -715.844254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.844254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.844254 (E_RNA) where: Base-Base interactions energy: -490.863 where: short stacking energy: -187.228 Base-Backbone interact. energy: -1.821 local terms energy: -223.160366 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -644.541208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.541208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.541208 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -181.747 Base-Backbone interact. energy: 1.109 local terms energy: -209.220339 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -683.487846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.487846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.487846 (E_RNA) where: Base-Base interactions energy: -475.004 where: short stacking energy: -182.929 Base-Backbone interact. energy: 2.300 local terms energy: -210.783596 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -622.103791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.103791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.103791 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -163.356 Base-Backbone interact. energy: -1.501 local terms energy: -195.947724 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -576.053888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.053888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.053888 (E_RNA) where: Base-Base interactions energy: -369.011 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.811 local terms energy: -206.232106 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -47.709 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: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -547.624828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.624828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.624828 (E_RNA) where: Base-Base interactions energy: -360.149 where: short stacking energy: -169.991 Base-Backbone interact. energy: 0.994 local terms energy: -188.469628 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -45.558 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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -296.605431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.605431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.605431 (E_RNA) where: Base-Base interactions energy: -141.764 where: short stacking energy: -80.263 Base-Backbone interact. energy: -0.662 local terms energy: -154.178887 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -234.979482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.979482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.979482 (E_RNA) where: Base-Base interactions energy: -110.708 where: short stacking energy: -76.744 Base-Backbone interact. energy: -0.177 local terms energy: -124.094720 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -180.074028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.074028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.074028 (E_RNA) where: Base-Base interactions energy: -48.381 where: short stacking energy: -47.375 Base-Backbone interact. energy: -0.728 local terms energy: -130.964851 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -786.510834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.510834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.510834 (E_RNA) where: Base-Base interactions energy: -552.709 where: short stacking energy: -202.634 Base-Backbone interact. energy: -1.859 local terms energy: -231.942728 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -711.249247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.249247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.249247 (E_RNA) where: Base-Base interactions energy: -483.415 where: short stacking energy: -195.928 Base-Backbone interact. energy: 0.451 local terms energy: -228.284622 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -55.303 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: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -685.474795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.474795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.474795 (E_RNA) where: Base-Base interactions energy: -464.322 where: short stacking energy: -194.599 Base-Backbone interact. energy: 0.346 local terms energy: -221.498890 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -629.725549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.725549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.725549 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -178.073 Base-Backbone interact. energy: -2.052 local terms energy: -203.560851 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -45.767 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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -615.048534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.048534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.048534 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -204.539 Base-Backbone interact. energy: -0.352 local terms energy: -197.185934 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -54.326 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: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -606.508528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.508528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.508528 (E_RNA) where: Base-Base interactions energy: -423.277 where: short stacking energy: -169.011 Base-Backbone interact. energy: -1.969 local terms energy: -181.262533 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -27.459 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -545.603661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.603661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.603661 (E_RNA) where: Base-Base interactions energy: -369.163 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.706 local terms energy: -175.734995 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -305.780129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.780129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.780129 (E_RNA) where: Base-Base interactions energy: -141.479 where: short stacking energy: -88.453 Base-Backbone interact. energy: -0.342 local terms energy: -163.959327 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -12.275 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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -225.556951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.556951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.556951 (E_RNA) where: Base-Base interactions energy: -91.293 where: short stacking energy: -61.809 Base-Backbone interact. energy: -0.218 local terms energy: -134.045594 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -20.400 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: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -192.092630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.092630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.092630 (E_RNA) where: Base-Base interactions energy: -66.413 where: short stacking energy: -56.963 Base-Backbone interact. energy: 0.295 local terms energy: -125.974222 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: 7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -781.868226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.868226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.868226 (E_RNA) where: Base-Base interactions energy: -553.305 where: short stacking energy: -203.944 Base-Backbone interact. energy: 0.540 local terms energy: -229.103669 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -706.908375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.908375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.908375 (E_RNA) where: Base-Base interactions energy: -481.045 where: short stacking energy: -203.329 Base-Backbone interact. energy: -1.649 local terms energy: -224.214900 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -697.082575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.082575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.082575 (E_RNA) where: Base-Base interactions energy: -466.223 where: short stacking energy: -186.178 Base-Backbone interact. energy: -0.557 local terms energy: -230.302244 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -627.943237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.943237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.943237 (E_RNA) where: Base-Base interactions energy: -412.377 where: short stacking energy: -184.317 Base-Backbone interact. energy: -3.384 local terms energy: -212.182263 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -48.873 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: 43 Temperature: 1.100000 Total energy: -610.270253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.270253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.270253 (E_RNA) where: Base-Base interactions energy: -406.936 where: short stacking energy: -172.881 Base-Backbone interact. energy: -1.000 local terms energy: -202.334046 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -43.643 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: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -606.952204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.952204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.952204 (E_RNA) where: Base-Base interactions energy: -417.813 where: short stacking energy: -153.328 Base-Backbone interact. energy: 0.456 local terms energy: -189.595355 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -546.022061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.022061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.022061 (E_RNA) where: Base-Base interactions energy: -358.483 where: short stacking energy: -149.288 Base-Backbone interact. energy: -1.276 local terms energy: -186.263069 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -311.809172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.809172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.809172 (E_RNA) where: Base-Base interactions energy: -150.303 where: short stacking energy: -96.554 Base-Backbone interact. energy: -0.651 local terms energy: -160.854887 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -224.689074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.689074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.689074 (E_RNA) where: Base-Base interactions energy: -104.542 where: short stacking energy: -56.008 Base-Backbone interact. energy: -0.674 local terms energy: -119.472409 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -20.060 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: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -190.641223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.641223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.641223 (E_RNA) where: Base-Base interactions energy: -80.434 where: short stacking energy: -39.292 Base-Backbone interact. energy: -0.945 local terms energy: -109.261793 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: 4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -781.451378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.451378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.451378 (E_RNA) where: Base-Base interactions energy: -550.990 where: short stacking energy: -200.067 Base-Backbone interact. energy: 0.250 local terms energy: -230.710584 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -53.947 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: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -708.665317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.665317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.665317 (E_RNA) where: Base-Base interactions energy: -484.729 where: short stacking energy: -184.929 Base-Backbone interact. energy: -0.983 local terms energy: -222.953944 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -52.560 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: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -686.529312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.529312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.529312 (E_RNA) where: Base-Base interactions energy: -472.265 where: short stacking energy: -200.099 Base-Backbone interact. energy: 0.614 local terms energy: -214.878620 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -644.482114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.482114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.482114 (E_RNA) where: Base-Base interactions energy: -431.039 where: short stacking energy: -180.871 Base-Backbone interact. energy: -0.591 local terms energy: -212.852330 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -656.665824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.665824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.665824 (E_RNA) where: Base-Base interactions energy: -464.530 where: short stacking energy: -168.722 Base-Backbone interact. energy: 0.357 local terms energy: -192.493299 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -41.831 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: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -533.345066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.345066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.345066 (E_RNA) where: Base-Base interactions energy: -351.802 where: short stacking energy: -159.212 Base-Backbone interact. energy: 2.416 local terms energy: -183.958543 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -571.047522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.047522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.047522 (E_RNA) where: Base-Base interactions energy: -379.403 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.323 local terms energy: -191.321619 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -282.561595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.561595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.561595 (E_RNA) where: Base-Base interactions energy: -132.290 where: short stacking energy: -92.582 Base-Backbone interact. energy: -1.256 local terms energy: -149.015761 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -11.167 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: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -207.409367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.409367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.409367 (E_RNA) where: Base-Base interactions energy: -66.405 where: short stacking energy: -65.588 Base-Backbone interact. energy: -0.540 local terms energy: -140.464369 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -195.966143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.966143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.966143 (E_RNA) where: Base-Base interactions energy: -66.658 where: short stacking energy: -56.206 Base-Backbone interact. energy: -1.677 local terms energy: -127.631809 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -15.077 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: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -782.224781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.224781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.224781 (E_RNA) where: Base-Base interactions energy: -553.432 where: short stacking energy: -194.933 Base-Backbone interact. energy: -2.571 local terms energy: -226.221713 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -710.473310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.473310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.473310 (E_RNA) where: Base-Base interactions energy: -476.590 where: short stacking energy: -177.652 Base-Backbone interact. energy: -0.112 local terms energy: -233.771543 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -689.800262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.800262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.800262 (E_RNA) where: Base-Base interactions energy: -466.734 where: short stacking energy: -184.830 Base-Backbone interact. energy: -2.362 local terms energy: -220.705038 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -59.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -660.086199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.086199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.086199 (E_RNA) where: Base-Base interactions energy: -457.874 where: short stacking energy: -171.726 Base-Backbone interact. energy: -0.148 local terms energy: -202.064008 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -43.728 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: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -633.607211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.607211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.607211 (E_RNA) where: Base-Base interactions energy: -425.650 where: short stacking energy: -174.200 Base-Backbone interact. energy: 0.106 local terms energy: -208.062826 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -617.036893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.036893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.036893 (E_RNA) where: Base-Base interactions energy: -416.141 where: short stacking energy: -175.898 Base-Backbone interact. energy: -0.144 local terms energy: -200.751676 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -472.230036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.230036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.230036 (E_RNA) where: Base-Base interactions energy: -300.579 where: short stacking energy: -137.411 Base-Backbone interact. energy: 4.578 local terms energy: -176.228776 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -30.083 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: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -263.864704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.864704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.864704 (E_RNA) where: Base-Base interactions energy: -106.130 where: short stacking energy: -60.227 Base-Backbone interact. energy: 4.613 local terms energy: -162.347736 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: 1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -240.103821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.103821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.103821 (E_RNA) where: Base-Base interactions energy: -110.384 where: short stacking energy: -74.883 Base-Backbone interact. energy: 0.509 local terms energy: -130.228973 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: 2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -217.218623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.218623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.218623 (E_RNA) where: Base-Base interactions energy: -98.561 where: short stacking energy: -55.966 Base-Backbone interact. energy: 0.824 local terms energy: -119.480756 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -23.765 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: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -776.837293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.837293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.837293 (E_RNA) where: Base-Base interactions energy: -545.900 where: short stacking energy: -220.549 Base-Backbone interact. energy: -1.873 local terms energy: -229.064804 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -58.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -713.079794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.079794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.079794 (E_RNA) where: Base-Base interactions energy: -479.620 where: short stacking energy: -189.230 Base-Backbone interact. energy: -1.513 local terms energy: -231.946757 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -56.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -691.688809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.688809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.688809 (E_RNA) where: Base-Base interactions energy: -492.112 where: short stacking energy: -181.228 Base-Backbone interact. energy: 0.653 local terms energy: -200.230423 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -46.962 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: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -668.345888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.345888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.345888 (E_RNA) where: Base-Base interactions energy: -456.631 where: short stacking energy: -194.515 Base-Backbone interact. energy: -0.474 local terms energy: -211.240666 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -55.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -646.249574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.249574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.249574 (E_RNA) where: Base-Base interactions energy: -443.830 where: short stacking energy: -195.217 Base-Backbone interact. energy: -1.873 local terms energy: -200.545996 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -54.629 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: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -623.703309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.703309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.703309 (E_RNA) where: Base-Base interactions energy: -399.572 where: short stacking energy: -176.970 Base-Backbone interact. energy: -0.404 local terms energy: -223.726672 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -463.613022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.613022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.613022 (E_RNA) where: Base-Base interactions energy: -278.206 where: short stacking energy: -137.357 Base-Backbone interact. energy: -1.327 local terms energy: -184.080163 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -275.951599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.951599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.951599 (E_RNA) where: Base-Base interactions energy: -141.405 where: short stacking energy: -71.598 Base-Backbone interact. energy: -0.000 local terms energy: -134.545976 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -200.611752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.611752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.611752 (E_RNA) where: Base-Base interactions energy: -72.652 where: short stacking energy: -65.642 Base-Backbone interact. energy: -0.566 local terms energy: -127.393389 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -218.009361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.009361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.009361 (E_RNA) where: Base-Base interactions energy: -97.450 where: short stacking energy: -76.759 Base-Backbone interact. energy: 0.234 local terms energy: -120.793364 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: 0.908 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: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -790.115288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.115288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.115288 (E_RNA) where: Base-Base interactions energy: -555.287 where: short stacking energy: -222.378 Base-Backbone interact. energy: -0.735 local terms energy: -234.093191 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -56.789 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: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -711.221708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.221708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.221708 (E_RNA) where: Base-Base interactions energy: -475.829 where: short stacking energy: -198.267 Base-Backbone interact. energy: -2.033 local terms energy: -233.359434 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -60.507 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: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -698.065131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.065131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.065131 (E_RNA) where: Base-Base interactions energy: -502.013 where: short stacking energy: -183.869 Base-Backbone interact. energy: -2.592 local terms energy: -193.459366 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -40.596 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: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -662.247696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.247696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.247696 (E_RNA) where: Base-Base interactions energy: -446.884 where: short stacking energy: -189.236 Base-Backbone interact. energy: -0.300 local terms energy: -215.064452 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -54.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -653.836427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.836427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.836427 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -199.096 Base-Backbone interact. energy: 0.487 local terms energy: -216.825618 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -602.179183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.179183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.179183 (E_RNA) where: Base-Base interactions energy: -390.622 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.508 local terms energy: -211.048470 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -447.956324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.956324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.956324 (E_RNA) where: Base-Base interactions energy: -276.779 where: short stacking energy: -120.921 Base-Backbone interact. energy: -0.102 local terms energy: -171.075294 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -25.267 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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -257.555916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.555916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.555916 (E_RNA) where: Base-Base interactions energy: -93.759 where: short stacking energy: -72.283 Base-Backbone interact. energy: 1.160 local terms energy: -164.956450 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -12.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -209.315093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.315093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.315093 (E_RNA) where: Base-Base interactions energy: -74.453 where: short stacking energy: -68.866 Base-Backbone interact. energy: -1.320 local terms energy: -133.542158 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.015 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: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -189.867318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.867318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.867318 (E_RNA) where: Base-Base interactions energy: -69.685 where: short stacking energy: -58.036 Base-Backbone interact. energy: 1.051 local terms energy: -121.233814 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: 6.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -794.854536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.854536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.854536 (E_RNA) where: Base-Base interactions energy: -551.171 where: short stacking energy: -216.042 Base-Backbone interact. energy: -0.341 local terms energy: -243.343452 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -55.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -690.607100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.607100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.607100 (E_RNA) where: Base-Base interactions energy: -454.275 where: short stacking energy: -186.946 Base-Backbone interact. energy: -0.865 local terms energy: -235.467145 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -55.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -732.204462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.204462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.204462 (E_RNA) where: Base-Base interactions energy: -526.364 where: short stacking energy: -181.758 Base-Backbone interact. energy: -1.606 local terms energy: -204.234744 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -636.955642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.955642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.955642 (E_RNA) where: Base-Base interactions energy: -420.003 where: short stacking energy: -180.211 Base-Backbone interact. energy: -0.115 local terms energy: -216.837578 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -51.740 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: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -623.830929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.830929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.830929 (E_RNA) where: Base-Base interactions energy: -403.679 where: short stacking energy: -177.016 Base-Backbone interact. energy: -1.499 local terms energy: -218.653140 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -612.280136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.280136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.280136 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -175.991 Base-Backbone interact. energy: 0.213 local terms energy: -200.568441 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -50.758 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: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -433.327669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.327669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.327669 (E_RNA) where: Base-Base interactions energy: -256.038 where: short stacking energy: -115.223 Base-Backbone interact. energy: -0.315 local terms energy: -176.974654 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -23.536 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: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -237.209634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.209634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.209634 (E_RNA) where: Base-Base interactions energy: -100.295 where: short stacking energy: -66.942 Base-Backbone interact. energy: -0.423 local terms energy: -136.491676 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -1.335 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: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -216.491560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.491560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.491560 (E_RNA) where: Base-Base interactions energy: -73.857 where: short stacking energy: -60.016 Base-Backbone interact. energy: 0.791 local terms energy: -143.425719 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -10.080 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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -204.029993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.029993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.029993 (E_RNA) where: Base-Base interactions energy: -60.104 where: short stacking energy: -46.915 Base-Backbone interact. energy: -0.985 local terms energy: -142.941279 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: 4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -793.923530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.923530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.923530 (E_RNA) where: Base-Base interactions energy: -559.356 where: short stacking energy: -223.319 Base-Backbone interact. energy: -0.319 local terms energy: -234.247695 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -59.794 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: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -729.466441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.466441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.466441 (E_RNA) where: Base-Base interactions energy: -516.869 where: short stacking energy: -173.391 Base-Backbone interact. energy: -1.557 local terms energy: -211.040931 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -693.746884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.746884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.746884 (E_RNA) where: Base-Base interactions energy: -462.855 where: short stacking energy: -194.784 Base-Backbone interact. energy: -0.599 local terms energy: -230.293040 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -58.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -647.377968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.377968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.377968 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -186.019 Base-Backbone interact. energy: -1.250 local terms energy: -220.778324 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -53.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -627.743110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.743110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.743110 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -170.705 Base-Backbone interact. energy: -2.040 local terms energy: -217.513251 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -54.113 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: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -584.310862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.310862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.310862 (E_RNA) where: Base-Base interactions energy: -372.916 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.672 local terms energy: -210.722179 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -45.112 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: 49 Temperature: 1.200000 Total energy: -482.314074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.314074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.314074 (E_RNA) where: Base-Base interactions energy: -291.550 where: short stacking energy: -126.819 Base-Backbone interact. energy: -0.762 local terms energy: -190.002129 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -229.495483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.495483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.495483 (E_RNA) where: Base-Base interactions energy: -72.992 where: short stacking energy: -61.072 Base-Backbone interact. energy: 1.215 local terms energy: -157.718994 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -209.841808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.841808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.841808 (E_RNA) where: Base-Base interactions energy: -66.303 where: short stacking energy: -59.993 Base-Backbone interact. energy: 2.313 local terms energy: -145.851436 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -192.023467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.023467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.023467 (E_RNA) where: Base-Base interactions energy: -51.188 where: short stacking energy: -49.724 Base-Backbone interact. energy: -0.497 local terms energy: -140.338199 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: 5.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -801.378025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.378025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.378025 (E_RNA) where: Base-Base interactions energy: -569.818 where: short stacking energy: -220.213 Base-Backbone interact. energy: 0.115 local terms energy: -231.674446 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -58.933 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: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -735.117702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.117702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.117702 (E_RNA) where: Base-Base interactions energy: -513.886 where: short stacking energy: -190.388 Base-Backbone interact. energy: -1.964 local terms energy: -219.268068 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -680.524668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.524668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.524668 (E_RNA) where: Base-Base interactions energy: -458.858 where: short stacking energy: -199.695 Base-Backbone interact. energy: -1.148 local terms energy: -220.518583 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -55.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -672.131923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.131923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.131923 (E_RNA) where: Base-Base interactions energy: -458.982 where: short stacking energy: -196.467 Base-Backbone interact. energy: 0.173 local terms energy: -213.323079 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -629.904354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.904354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.904354 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -181.506 Base-Backbone interact. energy: -0.746 local terms energy: -199.399341 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -580.297256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.297256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.297256 (E_RNA) where: Base-Base interactions energy: -400.553 where: short stacking energy: -186.950 Base-Backbone interact. energy: -1.277 local terms energy: -178.467145 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -45.157 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: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -497.123802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.123802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.123802 (E_RNA) where: Base-Base interactions energy: -315.787 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.966 local terms energy: -180.370908 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -36.841 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: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -248.592611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.592611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.592611 (E_RNA) where: Base-Base interactions energy: -94.299 where: short stacking energy: -82.472 Base-Backbone interact. energy: -0.332 local terms energy: -153.961534 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -7.814 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: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -199.976270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.976270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.976270 (E_RNA) where: Base-Base interactions energy: -73.000 where: short stacking energy: -58.424 Base-Backbone interact. energy: -0.855 local terms energy: -126.121481 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -27.566 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -178.640294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.640294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.640294 (E_RNA) where: Base-Base interactions energy: -61.783 where: short stacking energy: -60.010 Base-Backbone interact. energy: -0.932 local terms energy: -115.925351 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: 2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -797.656590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.656590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.656590 (E_RNA) where: Base-Base interactions energy: -561.568 where: short stacking energy: -219.371 Base-Backbone interact. energy: -1.019 local terms energy: -235.069453 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -736.614204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.614204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.614204 (E_RNA) where: Base-Base interactions energy: -491.982 where: short stacking energy: -209.881 Base-Backbone interact. energy: -0.458 local terms energy: -244.174523 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -69.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -710.601964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.601964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.601964 (E_RNA) where: Base-Base interactions energy: -493.326 where: short stacking energy: -180.959 Base-Backbone interact. energy: -0.528 local terms energy: -216.747793 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -669.284892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.284892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.284892 (E_RNA) where: Base-Base interactions energy: -457.515 where: short stacking energy: -201.576 Base-Backbone interact. energy: -0.799 local terms energy: -210.970105 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -56.719 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: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -629.150548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.150548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.150548 (E_RNA) where: Base-Base interactions energy: -431.150 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.763 local terms energy: -197.237486 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -40.508 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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -627.997069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.997069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.997069 (E_RNA) where: Base-Base interactions energy: -417.265 where: short stacking energy: -186.686 Base-Backbone interact. energy: -0.153 local terms energy: -210.578701 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -470.526804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.526804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.526804 (E_RNA) where: Base-Base interactions energy: -292.487 where: short stacking energy: -126.757 Base-Backbone interact. energy: 0.176 local terms energy: -178.215141 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -236.277247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.277247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.277247 (E_RNA) where: Base-Base interactions energy: -92.853 where: short stacking energy: -54.467 Base-Backbone interact. energy: -1.091 local terms energy: -142.333544 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -1.416 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: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -200.893432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.893432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.893432 (E_RNA) where: Base-Base interactions energy: -69.536 where: short stacking energy: -47.551 Base-Backbone interact. energy: 0.716 local terms energy: -132.073568 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -190.423309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.423309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.423309 (E_RNA) where: Base-Base interactions energy: -62.432 where: short stacking energy: -52.997 Base-Backbone interact. energy: -0.569 local terms energy: -127.422151 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: 5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -806.879728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.879728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.879728 (E_RNA) where: Base-Base interactions energy: -551.439 where: short stacking energy: -217.194 Base-Backbone interact. energy: -3.143 local terms energy: -252.297528 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -65.051 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: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -735.591608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.591608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.591608 (E_RNA) where: Base-Base interactions energy: -496.885 where: short stacking energy: -211.607 Base-Backbone interact. energy: -0.775 local terms energy: -237.931881 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -64.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -698.284241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.284241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.284241 (E_RNA) where: Base-Base interactions energy: -479.305 where: short stacking energy: -217.652 Base-Backbone interact. energy: -0.880 local terms energy: -218.098625 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -62.944 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: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -693.906661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.906661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.906661 (E_RNA) where: Base-Base interactions energy: -492.678 where: short stacking energy: -177.672 Base-Backbone interact. energy: -1.601 local terms energy: -199.628108 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -38.338 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: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -657.539511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.539511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.539511 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -207.869 Base-Backbone interact. energy: 0.024 local terms energy: -224.974331 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -64.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -579.534811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.534811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.534811 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.017 local terms energy: -189.913331 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -479.384518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.384518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.384518 (E_RNA) where: Base-Base interactions energy: -314.432 where: short stacking energy: -135.082 Base-Backbone interact. energy: -0.447 local terms energy: -164.506198 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -251.281577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.281577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.281577 (E_RNA) where: Base-Base interactions energy: -114.036 where: short stacking energy: -72.560 Base-Backbone interact. energy: -0.988 local terms energy: -136.257266 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -214.838664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.838664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.838664 (E_RNA) where: Base-Base interactions energy: -66.045 where: short stacking energy: -53.995 Base-Backbone interact. energy: -1.651 local terms energy: -147.142693 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -19.451 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: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -187.519237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.519237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.519237 (E_RNA) where: Base-Base interactions energy: -70.788 where: short stacking energy: -66.846 Base-Backbone interact. energy: -0.195 local terms energy: -116.535660 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -810.294830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.294830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.294830 (E_RNA) where: Base-Base interactions energy: -569.429 where: short stacking energy: -220.196 Base-Backbone interact. energy: 4.936 local terms energy: -245.802145 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -68.680 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: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -727.013587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.013587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.013587 (E_RNA) where: Base-Base interactions energy: -505.244 where: short stacking energy: -214.222 Base-Backbone interact. energy: -0.990 local terms energy: -220.780312 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -70.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -717.393261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.393261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.393261 (E_RNA) where: Base-Base interactions energy: -479.065 where: short stacking energy: -199.112 Base-Backbone interact. energy: -1.597 local terms energy: -236.732114 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -61.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -681.630864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.630864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.630864 (E_RNA) where: Base-Base interactions energy: -475.615 where: short stacking energy: -188.766 Base-Backbone interact. energy: 0.567 local terms energy: -206.582516 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -642.078909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.078909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.078909 (E_RNA) where: Base-Base interactions energy: -430.487 where: short stacking energy: -193.803 Base-Backbone interact. energy: -0.298 local terms energy: -211.293531 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -52.792 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: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -569.034023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.034023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.034023 (E_RNA) where: Base-Base interactions energy: -376.403 where: short stacking energy: -174.358 Base-Backbone interact. energy: -1.167 local terms energy: -191.463948 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -475.311453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.311453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.311453 (E_RNA) where: Base-Base interactions energy: -299.908 where: short stacking energy: -123.675 Base-Backbone interact. energy: 0.372 local terms energy: -175.775157 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -209.896185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.896185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.896185 (E_RNA) where: Base-Base interactions energy: -77.140 where: short stacking energy: -67.671 Base-Backbone interact. energy: -0.638 local terms energy: -132.118098 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -208.922996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.922996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.922996 (E_RNA) where: Base-Base interactions energy: -74.612 where: short stacking energy: -65.278 Base-Backbone interact. energy: -0.813 local terms energy: -133.498101 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: 1.833 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: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -206.576803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.576803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.576803 (E_RNA) where: Base-Base interactions energy: -66.459 where: short stacking energy: -37.945 Base-Backbone interact. energy: 0.460 local terms energy: -140.577728 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -827.667049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.667049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.667049 (E_RNA) where: Base-Base interactions energy: -570.957 where: short stacking energy: -222.501 Base-Backbone interact. energy: 0.469 local terms energy: -257.178950 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -716.999394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.999394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.999394 (E_RNA) where: Base-Base interactions energy: -473.668 where: short stacking energy: -222.968 Base-Backbone interact. energy: -1.010 local terms energy: -242.321360 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -74.273 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: 54 Temperature: 1.000000 Total energy: -703.486353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.486353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.486353 (E_RNA) where: Base-Base interactions energy: -486.156 where: short stacking energy: -190.549 Base-Backbone interact. energy: -0.381 local terms energy: -216.949850 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -662.855559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.855559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.855559 (E_RNA) where: Base-Base interactions energy: -458.230 where: short stacking energy: -167.360 Base-Backbone interact. energy: -2.891 local terms energy: -201.734863 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -39.365 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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -661.936949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.936949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.936949 (E_RNA) where: Base-Base interactions energy: -433.132 where: short stacking energy: -194.084 Base-Backbone interact. energy: 0.839 local terms energy: -229.644265 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -600.972607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.972607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.972607 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -176.315 Base-Backbone interact. energy: -0.121 local terms energy: -188.547560 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -420.280403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.280403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.280403 (E_RNA) where: Base-Base interactions energy: -267.003 where: short stacking energy: -109.427 Base-Backbone interact. energy: -1.176 local terms energy: -152.101526 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -225.219198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.219198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.219198 (E_RNA) where: Base-Base interactions energy: -81.446 where: short stacking energy: -66.546 Base-Backbone interact. energy: 0.698 local terms energy: -144.471785 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -24.035 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: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -226.026847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.026847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.026847 (E_RNA) where: Base-Base interactions energy: -90.573 where: short stacking energy: -66.061 Base-Backbone interact. energy: 0.524 local terms energy: -135.977410 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: 8.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -182.350423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.350423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.350423 (E_RNA) where: Base-Base interactions energy: -38.867 where: short stacking energy: -37.617 Base-Backbone interact. energy: -0.270 local terms energy: -143.213248 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: 12.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -831.989591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.989591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.989591 (E_RNA) where: Base-Base interactions energy: -589.985 where: short stacking energy: -218.754 Base-Backbone interact. energy: -1.234 local terms energy: -240.770140 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -62.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -710.734765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.734765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.734765 (E_RNA) where: Base-Base interactions energy: -475.834 where: short stacking energy: -210.428 Base-Backbone interact. energy: -0.647 local terms energy: -234.253998 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -58.032 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: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -703.440954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.440954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.440954 (E_RNA) where: Base-Base interactions energy: -464.211 where: short stacking energy: -192.355 Base-Backbone interact. energy: -1.581 local terms energy: -237.648911 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -64.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -662.030442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.030442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.030442 (E_RNA) where: Base-Base interactions energy: -443.478 where: short stacking energy: -198.037 Base-Backbone interact. energy: -0.984 local terms energy: -217.567880 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -55.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -612.728794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.728794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.728794 (E_RNA) where: Base-Base interactions energy: -431.578 where: short stacking energy: -174.275 Base-Backbone interact. energy: 0.753 local terms energy: -181.902992 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -624.693322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.693322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.693322 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -179.927 Base-Backbone interact. energy: -1.751 local terms energy: -205.165186 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -55.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -421.063838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.063838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.063838 (E_RNA) where: Base-Base interactions energy: -255.952 where: short stacking energy: -116.310 Base-Backbone interact. energy: 0.059 local terms energy: -165.170749 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -229.703756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.703756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.703756 (E_RNA) where: Base-Base interactions energy: -82.563 where: short stacking energy: -67.788 Base-Backbone interact. energy: 0.955 local terms energy: -148.095783 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -203.089119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.089119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.089119 (E_RNA) where: Base-Base interactions energy: -76.727 where: short stacking energy: -76.613 Base-Backbone interact. energy: 1.671 local terms energy: -128.033356 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -9.005 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: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -195.276842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.276842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.276842 (E_RNA) where: Base-Base interactions energy: -71.421 where: short stacking energy: -51.946 Base-Backbone interact. energy: 1.003 local terms energy: -124.858647 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: 8.977 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: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -820.386047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.386047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.386047 (E_RNA) where: Base-Base interactions energy: -577.299 where: short stacking energy: -220.900 Base-Backbone interact. energy: 0.468 local terms energy: -243.554774 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -66.931 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: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -711.923976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.923976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.923976 (E_RNA) where: Base-Base interactions energy: -477.340 where: short stacking energy: -204.532 Base-Backbone interact. energy: -2.589 local terms energy: -231.994602 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -59.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -666.877386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.877386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.877386 (E_RNA) where: Base-Base interactions energy: -448.962 where: short stacking energy: -192.667 Base-Backbone interact. energy: -2.502 local terms energy: -215.413004 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -54.526 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: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -682.482806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.482806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.482806 (E_RNA) where: Base-Base interactions energy: -445.251 where: short stacking energy: -207.012 Base-Backbone interact. energy: -0.699 local terms energy: -236.532724 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -62.322 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: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -599.251409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.251409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.251409 (E_RNA) where: Base-Base interactions energy: -375.656 where: short stacking energy: -175.255 Base-Backbone interact. energy: -0.816 local terms energy: -222.778873 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -572.842873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.842873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.842873 (E_RNA) where: Base-Base interactions energy: -385.994 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.050 local terms energy: -186.799043 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -382.185843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.185843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.185843 (E_RNA) where: Base-Base interactions energy: -213.094 where: short stacking energy: -105.140 Base-Backbone interact. energy: 1.916 local terms energy: -171.007765 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -222.062562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.062562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.062562 (E_RNA) where: Base-Base interactions energy: -102.576 where: short stacking energy: -82.456 Base-Backbone interact. energy: 2.480 local terms energy: -121.966027 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -16.571 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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -201.028209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.028209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.028209 (E_RNA) where: Base-Base interactions energy: -78.242 where: short stacking energy: -72.222 Base-Backbone interact. energy: -0.689 local terms energy: -122.097118 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -23.598 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -210.760136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.760136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.760136 (E_RNA) where: Base-Base interactions energy: -73.730 where: short stacking energy: -43.217 Base-Backbone interact. energy: -1.841 local terms energy: -135.188743 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: 0.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -833.595825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.595825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.595825 (E_RNA) where: Base-Base interactions energy: -578.297 where: short stacking energy: -222.800 Base-Backbone interact. energy: -2.637 local terms energy: -252.661115 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -65.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -737.127208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.127208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.127208 (E_RNA) where: Base-Base interactions energy: -509.524 where: short stacking energy: -204.747 Base-Backbone interact. energy: -1.527 local terms energy: -226.076058 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -727.264788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.264788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.264788 (E_RNA) where: Base-Base interactions energy: -490.107 where: short stacking energy: -213.717 Base-Backbone interact. energy: -0.817 local terms energy: -236.341014 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -64.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -668.939341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.939341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.939341 (E_RNA) where: Base-Base interactions energy: -432.570 where: short stacking energy: -197.370 Base-Backbone interact. energy: -0.077 local terms energy: -236.291937 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -58.086 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: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -624.492403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.492403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.492403 (E_RNA) where: Base-Base interactions energy: -410.939 where: short stacking energy: -188.239 Base-Backbone interact. energy: -1.239 local terms energy: -212.314696 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -590.207718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.207718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.207718 (E_RNA) where: Base-Base interactions energy: -392.950 where: short stacking energy: -149.586 Base-Backbone interact. energy: -2.580 local terms energy: -194.677968 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -400.872843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.872843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.872843 (E_RNA) where: Base-Base interactions energy: -225.939 where: short stacking energy: -112.321 Base-Backbone interact. energy: 0.706 local terms energy: -175.640080 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -251.665287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.665287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.665287 (E_RNA) where: Base-Base interactions energy: -102.706 where: short stacking energy: -76.154 Base-Backbone interact. energy: -0.256 local terms energy: -148.703775 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -7.483 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: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -194.484819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.484819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.484819 (E_RNA) where: Base-Base interactions energy: -61.067 where: short stacking energy: -61.196 Base-Backbone interact. energy: 0.361 local terms energy: -133.779363 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -21.157 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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -208.680315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.680315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.680315 (E_RNA) where: Base-Base interactions energy: -72.973 where: short stacking energy: -63.389 Base-Backbone interact. energy: 2.524 local terms energy: -138.231423 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: 4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -850.158046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.158046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.158046 (E_RNA) where: Base-Base interactions energy: -596.273 where: short stacking energy: -231.705 Base-Backbone interact. energy: -1.701 local terms energy: -252.183256 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -63.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -737.986186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.986186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.986186 (E_RNA) where: Base-Base interactions energy: -513.875 where: short stacking energy: -216.822 Base-Backbone interact. energy: -0.506 local terms energy: -223.605152 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -61.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -716.906305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.906305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.906305 (E_RNA) where: Base-Base interactions energy: -495.252 where: short stacking energy: -211.825 Base-Backbone interact. energy: -0.813 local terms energy: -220.841255 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -58.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -652.611704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.611704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.611704 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -210.233 Base-Backbone interact. energy: -0.211 local terms energy: -213.278839 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -63.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -638.851171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.851171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.851171 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -175.817 Base-Backbone interact. energy: -1.029 local terms energy: -210.715513 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -576.518467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.518467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.518467 (E_RNA) where: Base-Base interactions energy: -399.200 where: short stacking energy: -158.216 Base-Backbone interact. energy: -1.195 local terms energy: -176.123933 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -28.719 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: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -413.073584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.073584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.073584 (E_RNA) where: Base-Base interactions energy: -245.528 where: short stacking energy: -126.490 Base-Backbone interact. energy: -0.670 local terms energy: -166.875365 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -23.010 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: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -253.688425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.688425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.688425 (E_RNA) where: Base-Base interactions energy: -101.923 where: short stacking energy: -72.385 Base-Backbone interact. energy: -0.925 local terms energy: -150.839933 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -209.319716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.319716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.319716 (E_RNA) where: Base-Base interactions energy: -74.528 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.524 local terms energy: -134.267250 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -211.235526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.235526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.235526 (E_RNA) where: Base-Base interactions energy: -79.458 where: short stacking energy: -65.684 Base-Backbone interact. energy: 0.681 local terms energy: -132.458259 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: 7.027 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: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -821.144394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.144394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.144394 (E_RNA) where: Base-Base interactions energy: -570.752 where: short stacking energy: -218.769 Base-Backbone interact. energy: 0.997 local terms energy: -251.389096 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -67.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -759.347808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.347808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.347808 (E_RNA) where: Base-Base interactions energy: -514.934 where: short stacking energy: -227.433 Base-Backbone interact. energy: -2.024 local terms energy: -242.390677 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -66.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -716.096833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.096833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.096833 (E_RNA) where: Base-Base interactions energy: -500.185 where: short stacking energy: -203.687 Base-Backbone interact. energy: 0.976 local terms energy: -216.888091 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -637.116523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.116523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.116523 (E_RNA) where: Base-Base interactions energy: -414.675 where: short stacking energy: -203.389 Base-Backbone interact. energy: 0.275 local terms energy: -222.716635 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -61.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -631.004386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.004386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.004386 (E_RNA) where: Base-Base interactions energy: -423.325 where: short stacking energy: -197.551 Base-Backbone interact. energy: -0.186 local terms energy: -207.493676 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -55.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -597.376695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.376695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.376695 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.686 local terms energy: -196.081261 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -461.480923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.480923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.480923 (E_RNA) where: Base-Base interactions energy: -298.477 where: short stacking energy: -117.099 Base-Backbone interact. energy: -0.903 local terms energy: -162.100415 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -20.365 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -243.483808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.483808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.483808 (E_RNA) where: Base-Base interactions energy: -110.653 where: short stacking energy: -64.625 Base-Backbone interact. energy: 0.407 local terms energy: -133.238094 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -221.512602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.512602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.512602 (E_RNA) where: Base-Base interactions energy: -93.835 where: short stacking energy: -60.140 Base-Backbone interact. energy: -2.939 local terms energy: -124.738305 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: 7.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -201.599815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.599815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.599815 (E_RNA) where: Base-Base interactions energy: -87.033 where: short stacking energy: -55.027 Base-Backbone interact. energy: 3.075 local terms energy: -117.642017 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: 8.172 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: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -829.830370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.830370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.830370 (E_RNA) where: Base-Base interactions energy: -580.325 where: short stacking energy: -222.309 Base-Backbone interact. energy: -2.946 local terms energy: -246.559038 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -66.029 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: 60 Temperature: 0.950000 Total energy: -744.417062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.417062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.417062 (E_RNA) where: Base-Base interactions energy: -504.803 where: short stacking energy: -205.980 Base-Backbone interact. energy: -2.361 local terms energy: -237.252840 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -62.870 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: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -714.461245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.461245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.461245 (E_RNA) where: Base-Base interactions energy: -499.197 where: short stacking energy: -190.039 Base-Backbone interact. energy: -1.682 local terms energy: -213.582123 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -646.067679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.067679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.067679 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -198.427 Base-Backbone interact. energy: -0.455 local terms energy: -210.353082 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -55.853 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: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -660.391605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.391605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.391605 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -199.129 Base-Backbone interact. energy: 0.204 local terms energy: -227.308128 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -566.136070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.136070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.136070 (E_RNA) where: Base-Base interactions energy: -412.669 where: short stacking energy: -156.581 Base-Backbone interact. energy: 6.214 local terms energy: -159.681034 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -33.558 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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -515.559546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.559546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.559546 (E_RNA) where: Base-Base interactions energy: -316.355 where: short stacking energy: -146.879 Base-Backbone interact. energy: -0.405 local terms energy: -198.799109 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -239.630979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.630979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.630979 (E_RNA) where: Base-Base interactions energy: -95.923 where: short stacking energy: -65.985 Base-Backbone interact. energy: -1.043 local terms energy: -142.664655 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -22.118 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -252.853930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.853930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.853930 (E_RNA) where: Base-Base interactions energy: -123.606 where: short stacking energy: -75.566 Base-Backbone interact. energy: 0.644 local terms energy: -129.891048 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -220.153165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.153165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.153165 (E_RNA) where: Base-Base interactions energy: -83.084 where: short stacking energy: -48.182 Base-Backbone interact. energy: 0.189 local terms energy: -137.257556 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: 8.804 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: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -827.913869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.913869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.913869 (E_RNA) where: Base-Base interactions energy: -580.424 where: short stacking energy: -227.197 Base-Backbone interact. energy: -0.351 local terms energy: -247.139179 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -66.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -738.889377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.889377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.889377 (E_RNA) where: Base-Base interactions energy: -495.693 where: short stacking energy: -207.120 Base-Backbone interact. energy: -1.117 local terms energy: -242.080044 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -63.107 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: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -727.204797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.204797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.204797 (E_RNA) where: Base-Base interactions energy: -501.255 where: short stacking energy: -202.731 Base-Backbone interact. energy: -1.173 local terms energy: -224.776242 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -59.977 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: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -666.416842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.416842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.416842 (E_RNA) where: Base-Base interactions energy: -426.084 where: short stacking energy: -192.264 Base-Backbone interact. energy: -1.130 local terms energy: -239.203090 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -56.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -639.744441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.744441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.744441 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -197.004 Base-Backbone interact. energy: -0.361 local terms energy: -210.391184 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -55.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -568.171732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.171732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.171732 (E_RNA) where: Base-Base interactions energy: -396.328 where: short stacking energy: -137.651 Base-Backbone interact. energy: 2.293 local terms energy: -174.136234 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -37.069 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -475.194447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.194447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.194447 (E_RNA) where: Base-Base interactions energy: -297.800 where: short stacking energy: -124.063 Base-Backbone interact. energy: -1.485 local terms energy: -175.909628 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -338.703162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.703162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.703162 (E_RNA) where: Base-Base interactions energy: -191.774 where: short stacking energy: -97.792 Base-Backbone interact. energy: -0.291 local terms energy: -146.637562 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -209.838592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.838592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.838592 (E_RNA) where: Base-Base interactions energy: -74.879 where: short stacking energy: -74.093 Base-Backbone interact. energy: 4.309 local terms energy: -139.268657 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -204.732884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.732884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.732884 (E_RNA) where: Base-Base interactions energy: -76.837 where: short stacking energy: -54.843 Base-Backbone interact. energy: -1.516 local terms energy: -126.379423 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: 3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -826.046777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.046777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.046777 (E_RNA) where: Base-Base interactions energy: -579.567 where: short stacking energy: -219.776 Base-Backbone interact. energy: -1.084 local terms energy: -245.395564 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -64.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -732.123176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.123176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.123176 (E_RNA) where: Base-Base interactions energy: -487.747 where: short stacking energy: -190.048 Base-Backbone interact. energy: 0.009 local terms energy: -244.385288 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -58.494 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -724.967525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.967525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.967525 (E_RNA) where: Base-Base interactions energy: -481.554 where: short stacking energy: -197.690 Base-Backbone interact. energy: -1.321 local terms energy: -242.092521 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -65.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -648.526643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.526643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.526643 (E_RNA) where: Base-Base interactions energy: -408.029 where: short stacking energy: -187.815 Base-Backbone interact. energy: -0.027 local terms energy: -240.470733 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -56.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -649.663413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.663413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.663413 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -186.220 Base-Backbone interact. energy: -0.313 local terms energy: -234.845226 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -59.139 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: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -565.732577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.732577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.732577 (E_RNA) where: Base-Base interactions energy: -385.329 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.213 local terms energy: -180.190119 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -463.204075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.204075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.204075 (E_RNA) where: Base-Base interactions energy: -283.203 where: short stacking energy: -141.417 Base-Backbone interact. energy: 1.238 local terms energy: -181.238913 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -319.258005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.258005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.258005 (E_RNA) where: Base-Base interactions energy: -165.603 where: short stacking energy: -86.002 Base-Backbone interact. energy: -0.183 local terms energy: -153.471965 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -209.277924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.277924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.277924 (E_RNA) where: Base-Base interactions energy: -70.728 where: short stacking energy: -66.576 Base-Backbone interact. energy: -0.713 local terms energy: -137.837123 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -196.329313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.329313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.329313 (E_RNA) where: Base-Base interactions energy: -64.782 where: short stacking energy: -60.944 Base-Backbone interact. energy: -0.005 local terms energy: -131.541903 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: 1.647 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: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -825.781222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.781222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.781222 (E_RNA) where: Base-Base interactions energy: -598.809 where: short stacking energy: -238.587 Base-Backbone interact. energy: -1.435 local terms energy: -225.537320 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -63.263 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: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -735.066418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.066418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.066418 (E_RNA) where: Base-Base interactions energy: -506.454 where: short stacking energy: -197.743 Base-Backbone interact. energy: -0.240 local terms energy: -228.372888 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -726.823730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.823730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.823730 (E_RNA) where: Base-Base interactions energy: -488.268 where: short stacking energy: -204.046 Base-Backbone interact. energy: 0.530 local terms energy: -239.086623 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -63.835 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: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -672.260382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.260382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.260382 (E_RNA) where: Base-Base interactions energy: -441.761 where: short stacking energy: -198.837 Base-Backbone interact. energy: -0.471 local terms energy: -230.028866 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -60.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -640.654065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.654065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.654065 (E_RNA) where: Base-Base interactions energy: -424.391 where: short stacking energy: -190.316 Base-Backbone interact. energy: -0.730 local terms energy: -215.533543 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -53.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -570.844752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.844752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.844752 (E_RNA) where: Base-Base interactions energy: -398.383 where: short stacking energy: -149.107 Base-Backbone interact. energy: 1.401 local terms energy: -173.862499 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -30.039 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: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -449.776993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.776993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.776993 (E_RNA) where: Base-Base interactions energy: -296.982 where: short stacking energy: -121.906 Base-Backbone interact. energy: -0.335 local terms energy: -152.460553 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -348.168725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.168725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.168725 (E_RNA) where: Base-Base interactions energy: -166.240 where: short stacking energy: -91.466 Base-Backbone interact. energy: -0.067 local terms energy: -181.862103 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -248.520636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.520636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.520636 (E_RNA) where: Base-Base interactions energy: -110.771 where: short stacking energy: -67.454 Base-Backbone interact. energy: -0.574 local terms energy: -137.176381 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: 1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -187.064033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.064033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.064033 (E_RNA) where: Base-Base interactions energy: -64.141 where: short stacking energy: -45.562 Base-Backbone interact. energy: -0.686 local terms energy: -122.236918 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: 9.885 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: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -832.401471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.401471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.401471 (E_RNA) where: Base-Base interactions energy: -584.774 where: short stacking energy: -235.332 Base-Backbone interact. energy: -0.770 local terms energy: -246.856810 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -70.801 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -733.369627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.369627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.369627 (E_RNA) where: Base-Base interactions energy: -507.067 where: short stacking energy: -198.870 Base-Backbone interact. energy: -2.500 local terms energy: -223.803138 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -688.065216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.065216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.065216 (E_RNA) where: Base-Base interactions energy: -459.643 where: short stacking energy: -218.336 Base-Backbone interact. energy: -0.123 local terms energy: -228.299575 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -68.710 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: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -703.465911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.465911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.465911 (E_RNA) where: Base-Base interactions energy: -467.271 where: short stacking energy: -214.561 Base-Backbone interact. energy: -0.773 local terms energy: -235.422415 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -63.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -649.774664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.774664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.774664 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -201.375 Base-Backbone interact. energy: 1.612 local terms energy: -214.089100 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -52.626 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: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -561.233974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.233974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.233974 (E_RNA) where: Base-Base interactions energy: -383.368 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.736 local terms energy: -177.129528 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -473.053249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.053249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.053249 (E_RNA) where: Base-Base interactions energy: -296.093 where: short stacking energy: -141.580 Base-Backbone interact. energy: 0.872 local terms energy: -177.832568 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -37.758 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: 64 Temperature: 1.250000 Total energy: -346.915429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.915429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.915429 (E_RNA) where: Base-Base interactions energy: -190.869 where: short stacking energy: -105.701 Base-Backbone interact. energy: -1.023 local terms energy: -155.023546 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -238.854769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.854769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.854769 (E_RNA) where: Base-Base interactions energy: -109.322 where: short stacking energy: -83.163 Base-Backbone interact. energy: -0.352 local terms energy: -129.180112 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -186.715732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.715732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.715732 (E_RNA) where: Base-Base interactions energy: -63.748 where: short stacking energy: -52.691 Base-Backbone interact. energy: -0.646 local terms energy: -122.321937 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: 0.281 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: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -833.490536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.490536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.490536 (E_RNA) where: Base-Base interactions energy: -576.795 where: short stacking energy: -229.486 Base-Backbone interact. energy: -0.316 local terms energy: -256.379839 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -67.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -704.010788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.010788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.010788 (E_RNA) where: Base-Base interactions energy: -458.837 where: short stacking energy: -209.588 Base-Backbone interact. energy: -0.592 local terms energy: -244.581845 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -63.333 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: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -697.409718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.409718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.409718 (E_RNA) where: Base-Base interactions energy: -481.726 where: short stacking energy: -205.796 Base-Backbone interact. energy: -0.881 local terms energy: -214.802159 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -668.501168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.501168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.501168 (E_RNA) where: Base-Base interactions energy: -450.190 where: short stacking energy: -179.025 Base-Backbone interact. energy: 3.394 local terms energy: -221.705244 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -54.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -677.751000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.751000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.751000 (E_RNA) where: Base-Base interactions energy: -452.472 where: short stacking energy: -188.923 Base-Backbone interact. energy: -1.431 local terms energy: -223.848283 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -56.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -516.063977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.063977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.063977 (E_RNA) where: Base-Base interactions energy: -319.133 where: short stacking energy: -134.711 Base-Backbone interact. energy: -0.703 local terms energy: -196.228515 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -528.601914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.601914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.601914 (E_RNA) where: Base-Base interactions energy: -348.063 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.566 local terms energy: -179.973194 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -356.178541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.178541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.178541 (E_RNA) where: Base-Base interactions energy: -200.737 where: short stacking energy: -105.933 Base-Backbone interact. energy: -0.228 local terms energy: -155.214059 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -234.037272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.037272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.037272 (E_RNA) where: Base-Base interactions energy: -107.535 where: short stacking energy: -66.999 Base-Backbone interact. energy: -0.858 local terms energy: -125.645064 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: 3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -199.759610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.759610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.759610 (E_RNA) where: Base-Base interactions energy: -61.624 where: short stacking energy: -48.133 Base-Backbone interact. energy: -0.690 local terms energy: -137.445653 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: 0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -845.472992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.472992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.472992 (E_RNA) where: Base-Base interactions energy: -591.357 where: short stacking energy: -240.664 Base-Backbone interact. energy: -0.557 local terms energy: -253.558155 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -53.323 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -69.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -730.958491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.958491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.958491 (E_RNA) where: Base-Base interactions energy: -478.707 where: short stacking energy: -226.576 Base-Backbone interact. energy: -1.070 local terms energy: -251.181012 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -73.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -693.985224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.985224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.985224 (E_RNA) where: Base-Base interactions energy: -490.079 where: short stacking energy: -198.948 Base-Backbone interact. energy: -2.167 local terms energy: -201.739461 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -642.986144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.986144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.986144 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -195.230 Base-Backbone interact. energy: 0.601 local terms energy: -207.596967 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -52.280 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: 66 Temperature: 1.100000 Total energy: -715.389514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.389514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.389514 (E_RNA) where: Base-Base interactions energy: -496.023 where: short stacking energy: -190.433 Base-Backbone interact. energy: -1.627 local terms energy: -217.739846 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -57.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -540.128255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.128255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.128255 (E_RNA) where: Base-Base interactions energy: -343.465 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.241 local terms energy: -196.422073 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -46.064 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: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -567.602222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.602222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.602222 (E_RNA) where: Base-Base interactions energy: -384.832 where: short stacking energy: -160.108 Base-Backbone interact. energy: 0.144 local terms energy: -182.914283 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -37.857 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: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -345.548469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.548469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.548469 (E_RNA) where: Base-Base interactions energy: -187.208 where: short stacking energy: -117.632 Base-Backbone interact. energy: -0.184 local terms energy: -158.155930 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -220.245329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.245329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.245329 (E_RNA) where: Base-Base interactions energy: -88.073 where: short stacking energy: -64.193 Base-Backbone interact. energy: 1.444 local terms energy: -133.615720 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: 5.240 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: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -196.373143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.373143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.373143 (E_RNA) where: Base-Base interactions energy: -76.223 where: short stacking energy: -48.906 Base-Backbone interact. energy: -0.487 local terms energy: -119.663374 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: 27.263 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: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -834.273399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.273399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.273399 (E_RNA) where: Base-Base interactions energy: -589.626 where: short stacking energy: -233.446 Base-Backbone interact. energy: 0.371 local terms energy: -245.018364 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -67.193 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -737.725108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.725108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.725108 (E_RNA) where: Base-Base interactions energy: -521.244 where: short stacking energy: -203.717 Base-Backbone interact. energy: -1.167 local terms energy: -215.314518 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -695.880358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.880358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.880358 (E_RNA) where: Base-Base interactions energy: -456.900 where: short stacking energy: -220.781 Base-Backbone interact. energy: -0.444 local terms energy: -238.536552 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -65.626 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -737.199684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.199684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.199684 (E_RNA) where: Base-Base interactions energy: -510.149 where: short stacking energy: -210.474 Base-Backbone interact. energy: -1.662 local terms energy: -225.389171 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -62.387 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: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -610.484581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.484581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.484581 (E_RNA) where: Base-Base interactions energy: -404.331 where: short stacking energy: -170.225 Base-Backbone interact. energy: -1.424 local terms energy: -204.730132 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -591.029157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.029157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.029157 (E_RNA) where: Base-Base interactions energy: -413.952 where: short stacking energy: -153.249 Base-Backbone interact. energy: 0.624 local terms energy: -177.701210 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -495.517185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.517185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.517185 (E_RNA) where: Base-Base interactions energy: -327.035 where: short stacking energy: -141.246 Base-Backbone interact. energy: -0.874 local terms energy: -167.607985 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -30.330 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: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -336.648120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.648120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.648120 (E_RNA) where: Base-Base interactions energy: -193.369 where: short stacking energy: -104.619 Base-Backbone interact. energy: 1.134 local terms energy: -144.413064 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -217.606061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.606061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.606061 (E_RNA) where: Base-Base interactions energy: -84.506 where: short stacking energy: -84.367 Base-Backbone interact. energy: -0.765 local terms energy: -132.335877 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -191.321430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.321430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.321430 (E_RNA) where: Base-Base interactions energy: -85.882 where: short stacking energy: -63.329 Base-Backbone interact. energy: -0.973 local terms energy: -104.466827 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: 2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -841.648767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.648767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.648767 (E_RNA) where: Base-Base interactions energy: -589.057 where: short stacking energy: -238.193 Base-Backbone interact. energy: -0.880 local terms energy: -251.711622 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -72.093 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: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -760.619517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.619517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.619517 (E_RNA) where: Base-Base interactions energy: -517.828 where: short stacking energy: -201.224 Base-Backbone interact. energy: -1.388 local terms energy: -241.403464 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -64.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -748.296721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.296721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.296721 (E_RNA) where: Base-Base interactions energy: -519.556 where: short stacking energy: -201.974 Base-Backbone interact. energy: -1.056 local terms energy: -227.685565 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -61.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -656.157518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.157518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.157518 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -201.146 Base-Backbone interact. energy: -1.075 local terms energy: -220.215160 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -56.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -617.139993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.139993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.139993 (E_RNA) where: Base-Base interactions energy: -398.202 where: short stacking energy: -166.671 Base-Backbone interact. energy: -1.231 local terms energy: -217.706941 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -51.262 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: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -593.684330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.684330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.684330 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -170.277 Base-Backbone interact. energy: 0.595 local terms energy: -174.945668 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -506.979566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.979566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.979566 (E_RNA) where: Base-Base interactions energy: -330.558 where: short stacking energy: -137.651 Base-Backbone interact. energy: -1.024 local terms energy: -175.398382 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -334.361405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.361405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.361405 (E_RNA) where: Base-Base interactions energy: -176.155 where: short stacking energy: -105.116 Base-Backbone interact. energy: -0.579 local terms energy: -157.627888 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -13.314 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: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -199.892093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.892093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.892093 (E_RNA) where: Base-Base interactions energy: -74.356 where: short stacking energy: -39.951 Base-Backbone interact. energy: -1.616 local terms energy: -123.919806 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: 14.374 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: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -188.568900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.568900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.568900 (E_RNA) where: Base-Base interactions energy: -63.337 where: short stacking energy: -44.677 Base-Backbone interact. energy: 1.594 local terms energy: -126.826354 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: 12.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -844.504178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.504178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.504178 (E_RNA) where: Base-Base interactions energy: -609.262 where: short stacking energy: -236.039 Base-Backbone interact. energy: -0.501 local terms energy: -234.741085 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -67.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -766.325567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.325567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.325567 (E_RNA) where: Base-Base interactions energy: -526.617 where: short stacking energy: -217.913 Base-Backbone interact. energy: -0.949 local terms energy: -238.759855 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -63.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -735.806230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.806230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.806230 (E_RNA) where: Base-Base interactions energy: -505.612 where: short stacking energy: -208.083 Base-Backbone interact. energy: 0.380 local terms energy: -230.573806 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -643.901648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.901648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.901648 (E_RNA) where: Base-Base interactions energy: -423.856 where: short stacking energy: -196.673 Base-Backbone interact. energy: -2.551 local terms energy: -217.495106 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -638.892334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.892334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.892334 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.558 local terms energy: -220.742700 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -48.530 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: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -586.589068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.589068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.589068 (E_RNA) where: Base-Base interactions energy: -408.939 where: short stacking energy: -154.727 Base-Backbone interact. energy: 1.611 local terms energy: -179.261272 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -502.164992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.164992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.164992 (E_RNA) where: Base-Base interactions energy: -298.511 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.496 local terms energy: -203.158206 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -323.844862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.844862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.844862 (E_RNA) where: Base-Base interactions energy: -185.603 where: short stacking energy: -96.974 Base-Backbone interact. energy: -0.986 local terms energy: -137.255205 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -209.656800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.656800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.656800 (E_RNA) where: Base-Base interactions energy: -99.098 where: short stacking energy: -60.187 Base-Backbone interact. energy: -0.625 local terms energy: -109.933838 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: 8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -223.815809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.815809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.815809 (E_RNA) where: Base-Base interactions energy: -86.095 where: short stacking energy: -63.356 Base-Backbone interact. energy: -1.784 local terms energy: -135.936408 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -841.700726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.700726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.700726 (E_RNA) where: Base-Base interactions energy: -592.194 where: short stacking energy: -232.216 Base-Backbone interact. energy: -0.203 local terms energy: -249.303246 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -68.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -761.927618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.927618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.927618 (E_RNA) where: Base-Base interactions energy: -528.489 where: short stacking energy: -210.227 Base-Backbone interact. energy: -0.061 local terms energy: -233.377306 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -745.131191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.131191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.131191 (E_RNA) where: Base-Base interactions energy: -497.495 where: short stacking energy: -213.281 Base-Backbone interact. energy: 1.140 local terms energy: -248.776324 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -69.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -665.032310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.032310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.032310 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -198.394 Base-Backbone interact. energy: -0.869 local terms energy: -221.683749 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -52.463 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: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -635.575649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.575649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.575649 (E_RNA) where: Base-Base interactions energy: -411.091 where: short stacking energy: -186.358 Base-Backbone interact. energy: 3.771 local terms energy: -228.255877 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -58.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -575.067635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.067635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.067635 (E_RNA) where: Base-Base interactions energy: -394.158 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.849 local terms energy: -180.061030 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -31.070 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: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -539.755617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.755617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.755617 (E_RNA) where: Base-Base interactions energy: -352.022 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.935 local terms energy: -186.798186 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -336.556468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.556468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.556468 (E_RNA) where: Base-Base interactions energy: -164.705 where: short stacking energy: -85.123 Base-Backbone interact. energy: -0.964 local terms energy: -170.887889 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -17.087 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: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -248.493381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.493381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.493381 (E_RNA) where: Base-Base interactions energy: -105.242 where: short stacking energy: -63.987 Base-Backbone interact. energy: 2.010 local terms energy: -145.261527 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -208.718771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.718771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.718771 (E_RNA) where: Base-Base interactions energy: -68.585 where: short stacking energy: -57.036 Base-Backbone interact. energy: 0.152 local terms energy: -140.285781 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -21.130 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: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -832.897823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.897823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.897823 (E_RNA) where: Base-Base interactions energy: -588.499 where: short stacking energy: -236.328 Base-Backbone interact. energy: -0.104 local terms energy: -244.295482 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -69.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -771.054445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.054445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.054445 (E_RNA) where: Base-Base interactions energy: -519.720 where: short stacking energy: -218.272 Base-Backbone interact. energy: -0.307 local terms energy: -251.027098 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -68.488 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: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -740.755945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.755945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.755945 (E_RNA) where: Base-Base interactions energy: -506.310 where: short stacking energy: -228.388 Base-Backbone interact. energy: -0.104 local terms energy: -234.342009 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -63.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -666.319759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.319759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.319759 (E_RNA) where: Base-Base interactions energy: -436.051 where: short stacking energy: -208.224 Base-Backbone interact. energy: -0.247 local terms energy: -230.021628 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -61.313 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: 71 Temperature: 1.100000 Total energy: -649.512496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.512496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.512496 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -177.698 Base-Backbone interact. energy: -0.798 local terms energy: -219.851455 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -571.931518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.931518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.931518 (E_RNA) where: Base-Base interactions energy: -385.691 where: short stacking energy: -155.538 Base-Backbone interact. energy: -1.853 local terms energy: -184.387014 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -507.861042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.861042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.861042 (E_RNA) where: Base-Base interactions energy: -330.331 where: short stacking energy: -137.946 Base-Backbone interact. energy: -0.238 local terms energy: -177.292375 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -43.810 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: 71 Temperature: 1.250000 Total energy: -260.081643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.081643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.081643 (E_RNA) where: Base-Base interactions energy: -91.902 where: short stacking energy: -64.497 Base-Backbone interact. energy: -0.954 local terms energy: -167.225399 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -24.398 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: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -311.592345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.592345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.592345 (E_RNA) where: Base-Base interactions energy: -180.635 where: short stacking energy: -74.064 Base-Backbone interact. energy: 0.742 local terms energy: -131.699039 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -178.875146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.875146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.875146 (E_RNA) where: Base-Base interactions energy: -61.540 where: short stacking energy: -53.745 Base-Backbone interact. energy: -0.805 local terms energy: -116.529439 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: 7.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -835.537784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.537784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.537784 (E_RNA) where: Base-Base interactions energy: -592.732 where: short stacking energy: -240.182 Base-Backbone interact. energy: -0.503 local terms energy: -242.302990 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -65.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -770.498359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.498359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.498359 (E_RNA) where: Base-Base interactions energy: -513.097 where: short stacking energy: -220.271 Base-Backbone interact. energy: -0.265 local terms energy: -257.135773 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -65.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -742.627355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.627355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.627355 (E_RNA) where: Base-Base interactions energy: -508.360 where: short stacking energy: -199.087 Base-Backbone interact. energy: -1.268 local terms energy: -232.999757 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -667.700689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.700689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.700689 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -199.446 Base-Backbone interact. energy: -1.540 local terms energy: -240.714155 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -60.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -624.458891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.458891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.458891 (E_RNA) where: Base-Base interactions energy: -426.870 where: short stacking energy: -168.991 Base-Backbone interact. energy: 1.275 local terms energy: -198.863507 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -580.196026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.196026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.196026 (E_RNA) where: Base-Base interactions energy: -393.784 where: short stacking energy: -152.877 Base-Backbone interact. energy: 1.729 local terms energy: -188.140866 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -484.455405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.455405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.455405 (E_RNA) where: Base-Base interactions energy: -330.706 where: short stacking energy: -138.789 Base-Backbone interact. energy: -0.303 local terms energy: -153.447017 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -288.566099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.566099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.566099 (E_RNA) where: Base-Base interactions energy: -142.846 where: short stacking energy: -76.695 Base-Backbone interact. energy: 1.839 local terms energy: -147.559159 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -9.912 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: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -301.460210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.460210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.460210 (E_RNA) where: Base-Base interactions energy: -134.415 where: short stacking energy: -80.177 Base-Backbone interact. energy: -0.383 local terms energy: -166.661747 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -9.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -221.046477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.046477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.046477 (E_RNA) where: Base-Base interactions energy: -76.098 where: short stacking energy: -65.653 Base-Backbone interact. energy: -0.922 local terms energy: -144.026421 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -852.291726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.291726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.291726 (E_RNA) where: Base-Base interactions energy: -603.617 where: short stacking energy: -239.332 Base-Backbone interact. energy: 0.884 local terms energy: -249.558847 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -62.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -760.533696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.533696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.533696 (E_RNA) where: Base-Base interactions energy: -526.862 where: short stacking energy: -219.652 Base-Backbone interact. energy: -2.607 local terms energy: -231.064079 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -61.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -761.574542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.574542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.574542 (E_RNA) where: Base-Base interactions energy: -517.716 where: short stacking energy: -221.430 Base-Backbone interact. energy: -0.643 local terms energy: -243.215354 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -70.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -650.953716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.953716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.953716 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -206.534 Base-Backbone interact. energy: -0.339 local terms energy: -219.580917 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -60.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -645.262628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.262628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.262628 (E_RNA) where: Base-Base interactions energy: -447.944 where: short stacking energy: -194.984 Base-Backbone interact. energy: -0.774 local terms energy: -196.544715 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -49.251 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -507.027165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.027165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.027165 (E_RNA) where: Base-Base interactions energy: -317.357 where: short stacking energy: -142.033 Base-Backbone interact. energy: -0.917 local terms energy: -188.753005 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -596.991602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.991602 (E_RNA) where: Base-Base interactions energy: -412.668 where: short stacking energy: -154.367 Base-Backbone interact. energy: 2.455 local terms energy: -186.779140 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -280.502739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.502739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.502739 (E_RNA) where: Base-Base interactions energy: -138.004 where: short stacking energy: -95.058 Base-Backbone interact. energy: 0.543 local terms energy: -143.042178 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -7.648 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: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -270.588581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.588581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.588581 (E_RNA) where: Base-Base interactions energy: -125.668 where: short stacking energy: -64.013 Base-Backbone interact. energy: 2.335 local terms energy: -147.255938 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -21.351 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: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -206.124013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.124013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.124013 (E_RNA) where: Base-Base interactions energy: -78.855 where: short stacking energy: -67.838 Base-Backbone interact. energy: -1.314 local terms energy: -125.955310 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -827.864268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.864268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.864268 (E_RNA) where: Base-Base interactions energy: -578.109 where: short stacking energy: -229.301 Base-Backbone interact. energy: 1.259 local terms energy: -251.013986 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -69.955 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: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -760.345494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.345494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.345494 (E_RNA) where: Base-Base interactions energy: -514.371 where: short stacking energy: -224.988 Base-Backbone interact. energy: 0.258 local terms energy: -246.231943 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -67.490 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: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -760.602126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.602126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.602126 (E_RNA) where: Base-Base interactions energy: -529.925 where: short stacking energy: -236.889 Base-Backbone interact. energy: -1.334 local terms energy: -229.342438 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -66.615 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: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -658.937502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.937502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.937502 (E_RNA) where: Base-Base interactions energy: -426.218 where: short stacking energy: -192.000 Base-Backbone interact. energy: -0.552 local terms energy: -232.166936 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -650.885423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.885423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.885423 (E_RNA) where: Base-Base interactions energy: -436.072 where: short stacking energy: -179.199 Base-Backbone interact. energy: -0.702 local terms energy: -214.111134 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -53.300 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: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -480.267125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.267125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.267125 (E_RNA) where: Base-Base interactions energy: -309.856 where: short stacking energy: -145.347 Base-Backbone interact. energy: 0.486 local terms energy: -170.897346 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -589.709446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.709446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.709446 (E_RNA) where: Base-Base interactions energy: -402.344 where: short stacking energy: -155.993 Base-Backbone interact. energy: -3.566 local terms energy: -183.799665 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -312.218696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.218696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.218696 (E_RNA) where: Base-Base interactions energy: -163.300 where: short stacking energy: -86.541 Base-Backbone interact. energy: -0.738 local terms energy: -148.181144 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -201.705713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.705713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.705713 (E_RNA) where: Base-Base interactions energy: -58.645 where: short stacking energy: -53.711 Base-Backbone interact. energy: -1.116 local terms energy: -141.944427 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -203.714807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.714807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.714807 (E_RNA) where: Base-Base interactions energy: -61.077 where: short stacking energy: -48.278 Base-Backbone interact. energy: 0.901 local terms energy: -143.538281 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -10.389 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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -844.591224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.591224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.591224 (E_RNA) where: Base-Base interactions energy: -589.882 where: short stacking energy: -230.055 Base-Backbone interact. energy: -1.642 local terms energy: -253.067425 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -69.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -762.151417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.151417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.151417 (E_RNA) where: Base-Base interactions energy: -533.063 where: short stacking energy: -235.347 Base-Backbone interact. energy: -0.960 local terms energy: -228.128053 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -64.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -762.691894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.691894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.691894 (E_RNA) where: Base-Base interactions energy: -520.114 where: short stacking energy: -226.605 Base-Backbone interact. energy: -1.170 local terms energy: -241.408538 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -66.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -630.965210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.965210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.965210 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -151.624 Base-Backbone interact. energy: -1.185 local terms energy: -205.146439 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -641.056285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.056285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.056285 (E_RNA) where: Base-Base interactions energy: -425.479 where: short stacking energy: -184.348 Base-Backbone interact. energy: -0.570 local terms energy: -215.007575 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -63.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -622.079842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.079842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.079842 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.583 local terms energy: -186.630311 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -38.161 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: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -472.840546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.840546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.840546 (E_RNA) where: Base-Base interactions energy: -291.583 where: short stacking energy: -122.813 Base-Backbone interact. energy: -2.154 local terms energy: -179.104402 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -298.722580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.722580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.722580 (E_RNA) where: Base-Base interactions energy: -150.233 where: short stacking energy: -82.691 Base-Backbone interact. energy: -0.589 local terms energy: -147.900645 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -12.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -203.504444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.504444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.504444 (E_RNA) where: Base-Base interactions energy: -81.896 where: short stacking energy: -52.550 Base-Backbone interact. energy: -0.298 local terms energy: -121.310088 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: 4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -200.674978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.674978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.674978 (E_RNA) where: Base-Base interactions energy: -78.679 where: short stacking energy: -47.150 Base-Backbone interact. energy: -1.412 local terms energy: -120.583968 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: 14.067 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: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -831.008466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.008466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.008466 (E_RNA) where: Base-Base interactions energy: -586.289 where: short stacking energy: -237.622 Base-Backbone interact. energy: 1.657 local terms energy: -246.376565 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -73.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -764.706364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.706364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.706364 (E_RNA) where: Base-Base interactions energy: -512.312 where: short stacking energy: -218.840 Base-Backbone interact. energy: -1.367 local terms energy: -251.026959 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -68.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -729.166078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.166078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.166078 (E_RNA) where: Base-Base interactions energy: -495.823 where: short stacking energy: -200.176 Base-Backbone interact. energy: -0.452 local terms energy: -232.891170 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -647.837469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.837469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.837469 (E_RNA) where: Base-Base interactions energy: -427.320 where: short stacking energy: -184.174 Base-Backbone interact. energy: -0.255 local terms energy: -220.262568 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -47.890 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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -649.272663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.272663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.272663 (E_RNA) where: Base-Base interactions energy: -432.041 where: short stacking energy: -193.653 Base-Backbone interact. energy: 0.276 local terms energy: -217.507683 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -52.172 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: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -611.227888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.227888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.227888 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -166.297 Base-Backbone interact. energy: -1.134 local terms energy: -182.634956 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -35.173 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: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -461.092055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.092055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.092055 (E_RNA) where: Base-Base interactions energy: -297.547 where: short stacking energy: -113.250 Base-Backbone interact. energy: -0.610 local terms energy: -162.934961 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -309.119268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.119268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.119268 (E_RNA) where: Base-Base interactions energy: -173.090 where: short stacking energy: -74.662 Base-Backbone interact. energy: 0.544 local terms energy: -136.573563 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -5.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -201.836358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.836358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.836358 (E_RNA) where: Base-Base interactions energy: -79.266 where: short stacking energy: -56.434 Base-Backbone interact. energy: -0.619 local terms energy: -121.951055 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: 6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -212.288670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.288670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.288670 (E_RNA) where: Base-Base interactions energy: -72.184 where: short stacking energy: -54.280 Base-Backbone interact. energy: 0.341 local terms energy: -140.444780 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: 4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -846.942771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.942771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.942771 (E_RNA) where: Base-Base interactions energy: -592.154 where: short stacking energy: -240.222 Base-Backbone interact. energy: -2.139 local terms energy: -252.650138 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -72.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -761.852685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.852685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.852685 (E_RNA) where: Base-Base interactions energy: -525.769 where: short stacking energy: -228.688 Base-Backbone interact. energy: 0.747 local terms energy: -236.830792 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -71.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -727.656901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.656901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.656901 (E_RNA) where: Base-Base interactions energy: -499.547 where: short stacking energy: -199.717 Base-Backbone interact. energy: -1.557 local terms energy: -226.552264 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -61.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -640.492471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.492471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.492471 (E_RNA) where: Base-Base interactions energy: -431.389 where: short stacking energy: -203.760 Base-Backbone interact. energy: 5.015 local terms energy: -214.117801 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -59.312 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -619.154084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.154084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.154084 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -193.560 Base-Backbone interact. energy: 1.367 local terms energy: -198.724078 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -56.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -611.676012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.676012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.676012 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -171.582 Base-Backbone interact. energy: -3.066 local terms energy: -191.406075 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -513.166930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.166930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.166930 (E_RNA) where: Base-Base interactions energy: -337.122 where: short stacking energy: -138.846 Base-Backbone interact. energy: -0.593 local terms energy: -175.452188 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -32.404 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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -314.580028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.580028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.580028 (E_RNA) where: Base-Base interactions energy: -156.246 where: short stacking energy: -79.628 Base-Backbone interact. energy: 0.357 local terms energy: -158.691079 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: 0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -209.757574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.757574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.757574 (E_RNA) where: Base-Base interactions energy: -100.572 where: short stacking energy: -77.755 Base-Backbone interact. energy: 2.805 local terms energy: -111.990746 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: 7.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -190.213458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.213458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.213458 (E_RNA) where: Base-Base interactions energy: -68.340 where: short stacking energy: -44.555 Base-Backbone interact. energy: -1.075 local terms energy: -120.798440 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: 5.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -837.793651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.793651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.793651 (E_RNA) where: Base-Base interactions energy: -581.429 where: short stacking energy: -228.892 Base-Backbone interact. energy: -0.532 local terms energy: -255.832503 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -72.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -756.453647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.453647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.453647 (E_RNA) where: Base-Base interactions energy: -497.378 where: short stacking energy: -213.214 Base-Backbone interact. energy: -0.318 local terms energy: -258.757902 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -64.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -760.090800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.090800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.090800 (E_RNA) where: Base-Base interactions energy: -526.198 where: short stacking energy: -211.527 Base-Backbone interact. energy: -1.121 local terms energy: -232.771408 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -59.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -635.479729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.479729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.479729 (E_RNA) where: Base-Base interactions energy: -427.801 where: short stacking energy: -183.669 Base-Backbone interact. energy: -0.737 local terms energy: -206.941698 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -659.903830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.903830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.903830 (E_RNA) where: Base-Base interactions energy: -446.714 where: short stacking energy: -184.414 Base-Backbone interact. energy: -1.025 local terms energy: -212.164560 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -596.547076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.547076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.547076 (E_RNA) where: Base-Base interactions energy: -407.844 where: short stacking energy: -140.707 Base-Backbone interact. energy: -2.492 local terms energy: -186.211118 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -37.989 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: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -486.703090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.703090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.703090 (E_RNA) where: Base-Base interactions energy: -304.888 where: short stacking energy: -125.404 Base-Backbone interact. energy: -1.463 local terms energy: -180.351593 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -276.001063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.001063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.001063 (E_RNA) where: Base-Base interactions energy: -128.976 where: short stacking energy: -85.597 Base-Backbone interact. energy: 0.261 local terms energy: -147.285804 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -236.313899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.313899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.313899 (E_RNA) where: Base-Base interactions energy: -114.561 where: short stacking energy: -67.715 Base-Backbone interact. energy: -0.863 local terms energy: -120.889749 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -20.193 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: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -198.114710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.114710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.114710 (E_RNA) where: Base-Base interactions energy: -65.728 where: short stacking energy: -49.168 Base-Backbone interact. energy: 0.034 local terms energy: -132.420257 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: 11.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -844.385504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.385504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.385504 (E_RNA) where: Base-Base interactions energy: -605.975 where: short stacking energy: -229.521 Base-Backbone interact. energy: -0.582 local terms energy: -237.828190 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -70.423 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: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -763.853258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.853258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.853258 (E_RNA) where: Base-Base interactions energy: -511.152 where: short stacking energy: -212.612 Base-Backbone interact. energy: -0.552 local terms energy: -252.148967 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -60.869 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: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -734.427986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.427986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.427986 (E_RNA) where: Base-Base interactions energy: -512.657 where: short stacking energy: -216.410 Base-Backbone interact. energy: -1.445 local terms energy: -220.325602 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -682.862631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.862631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.862631 (E_RNA) where: Base-Base interactions energy: -472.023 where: short stacking energy: -179.224 Base-Backbone interact. energy: -0.784 local terms energy: -210.055843 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -56.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -630.431414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.431414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.431414 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -181.099 Base-Backbone interact. energy: 0.206 local terms energy: -213.294272 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -602.880562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.880562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.880562 (E_RNA) where: Base-Base interactions energy: -405.902 where: short stacking energy: -151.164 Base-Backbone interact. energy: -1.157 local terms energy: -195.821604 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -36.177 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -521.065709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.065709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.065709 (E_RNA) where: Base-Base interactions energy: -314.813 where: short stacking energy: -136.846 Base-Backbone interact. energy: -1.571 local terms energy: -204.681695 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -283.842419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.842419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.842419 (E_RNA) where: Base-Base interactions energy: -137.481 where: short stacking energy: -83.250 Base-Backbone interact. energy: -0.350 local terms energy: -146.011416 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -224.023204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.023204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.023204 (E_RNA) where: Base-Base interactions energy: -94.069 where: short stacking energy: -78.467 Base-Backbone interact. energy: -0.377 local terms energy: -129.577189 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -4.514 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: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -198.249206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.249206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.249206 (E_RNA) where: Base-Base interactions energy: -67.786 where: short stacking energy: -63.360 Base-Backbone interact. energy: 2.002 local terms energy: -132.464701 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -11.766 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: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -844.467983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.467983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.467983 (E_RNA) where: Base-Base interactions energy: -588.873 where: short stacking energy: -220.179 Base-Backbone interact. energy: -1.529 local terms energy: -254.066256 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -70.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -760.454797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.454797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.454797 (E_RNA) where: Base-Base interactions energy: -519.878 where: short stacking energy: -213.242 Base-Backbone interact. energy: -0.765 local terms energy: -239.811684 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -696.072736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.072736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.072736 (E_RNA) where: Base-Base interactions energy: -470.445 where: short stacking energy: -193.334 Base-Backbone interact. energy: -0.208 local terms energy: -225.419560 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -722.392085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.392085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.392085 (E_RNA) where: Base-Base interactions energy: -478.492 where: short stacking energy: -205.080 Base-Backbone interact. energy: 1.033 local terms energy: -244.932917 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -67.706 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: 80 Temperature: 1.100000 Total energy: -646.558501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.558501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.558501 (E_RNA) where: Base-Base interactions energy: -415.100 where: short stacking energy: -205.939 Base-Backbone interact. energy: -0.174 local terms energy: -231.284570 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -61.262 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -572.345802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.345802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.345802 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -154.310 Base-Backbone interact. energy: 0.279 local terms energy: -177.564752 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -454.004990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.004990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.004990 (E_RNA) where: Base-Base interactions energy: -304.333 where: short stacking energy: -136.206 Base-Backbone interact. energy: -0.863 local terms energy: -148.808831 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -27.023 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: 80 Temperature: 1.250000 Total energy: -270.795227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.795227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.795227 (E_RNA) where: Base-Base interactions energy: -129.978 where: short stacking energy: -73.975 Base-Backbone interact. energy: -1.424 local terms energy: -139.393674 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -8.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -210.351132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.351132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.351132 (E_RNA) where: Base-Base interactions energy: -79.570 where: short stacking energy: -61.086 Base-Backbone interact. energy: -1.141 local terms energy: -129.640217 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: 0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -192.952188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.952188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.952188 (E_RNA) where: Base-Base interactions energy: -76.758 where: short stacking energy: -64.306 Base-Backbone interact. energy: 1.307 local terms energy: -117.501312 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: 4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -831.161083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.161083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.161083 (E_RNA) where: Base-Base interactions energy: -585.795 where: short stacking energy: -238.550 Base-Backbone interact. energy: -0.646 local terms energy: -244.719947 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -71.343 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: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -761.550002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.550002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.550002 (E_RNA) where: Base-Base interactions energy: -512.172 where: short stacking energy: -216.398 Base-Backbone interact. energy: -0.877 local terms energy: -248.501078 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -65.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -740.747750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.747750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.747750 (E_RNA) where: Base-Base interactions energy: -513.227 where: short stacking energy: -207.996 Base-Backbone interact. energy: -0.573 local terms energy: -226.947004 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -61.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -713.110384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.110384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.110384 (E_RNA) where: Base-Base interactions energy: -483.432 where: short stacking energy: -207.694 Base-Backbone interact. energy: -2.576 local terms energy: -227.102289 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -66.038 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: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -667.083905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.083905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.083905 (E_RNA) where: Base-Base interactions energy: -446.476 where: short stacking energy: -200.403 Base-Backbone interact. energy: 0.709 local terms energy: -221.317770 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -559.804195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.804195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.804195 (E_RNA) where: Base-Base interactions energy: -370.179 where: short stacking energy: -147.364 Base-Backbone interact. energy: -1.591 local terms energy: -188.033504 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -476.232080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.232080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.232080 (E_RNA) where: Base-Base interactions energy: -303.726 where: short stacking energy: -140.282 Base-Backbone interact. energy: -2.275 local terms energy: -170.231155 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -35.082 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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -333.452628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.452628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.452628 (E_RNA) where: Base-Base interactions energy: -166.500 where: short stacking energy: -74.628 Base-Backbone interact. energy: -0.520 local terms energy: -166.432551 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -24.818 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: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -216.324467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.324467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.324467 (E_RNA) where: Base-Base interactions energy: -77.472 where: short stacking energy: -60.989 Base-Backbone interact. energy: 2.278 local terms energy: -141.130352 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: 1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -205.330676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.330676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.330676 (E_RNA) where: Base-Base interactions energy: -66.982 where: short stacking energy: -57.321 Base-Backbone interact. energy: 4.130 local terms energy: -142.478507 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: 1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -829.928246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.928246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.928246 (E_RNA) where: Base-Base interactions energy: -590.286 where: short stacking energy: -226.070 Base-Backbone interact. energy: -1.517 local terms energy: -238.125308 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -63.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -773.786406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.786406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.786406 (E_RNA) where: Base-Base interactions energy: -525.436 where: short stacking energy: -221.681 Base-Backbone interact. energy: -0.711 local terms energy: -247.639220 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -749.986260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.986260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.986260 (E_RNA) where: Base-Base interactions energy: -511.287 where: short stacking energy: -215.317 Base-Backbone interact. energy: -0.685 local terms energy: -238.014125 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -63.175 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: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -731.248738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.248738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.248738 (E_RNA) where: Base-Base interactions energy: -514.927 where: short stacking energy: -209.478 Base-Backbone interact. energy: -1.808 local terms energy: -214.513186 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -63.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -634.573008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.573008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.573008 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.358 local terms energy: -210.699347 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -50.435 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: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -588.113020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.113020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113020 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -134.206 Base-Backbone interact. energy: -1.746 local terms energy: -185.454226 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -474.089952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.089952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.089952 (E_RNA) where: Base-Base interactions energy: -299.000 where: short stacking energy: -124.354 Base-Backbone interact. energy: -1.611 local terms energy: -173.478859 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -317.519666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.519666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.519666 (E_RNA) where: Base-Base interactions energy: -174.456 where: short stacking energy: -83.260 Base-Backbone interact. energy: -1.174 local terms energy: -141.889525 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -26.704 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -206.732533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.732533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.732533 (E_RNA) where: Base-Base interactions energy: -60.770 where: short stacking energy: -37.911 Base-Backbone interact. energy: -0.996 local terms energy: -144.966268 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: 9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -192.354849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.354849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.354849 (E_RNA) where: Base-Base interactions energy: -60.675 where: short stacking energy: -34.775 Base-Backbone interact. energy: 4.323 local terms energy: -136.002729 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: 14.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -845.188457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.188457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.188457 (E_RNA) where: Base-Base interactions energy: -613.766 where: short stacking energy: -227.181 Base-Backbone interact. energy: -1.544 local terms energy: -229.878047 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -60.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -766.215435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.215435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.215435 (E_RNA) where: Base-Base interactions energy: -520.802 where: short stacking energy: -218.243 Base-Backbone interact. energy: -1.473 local terms energy: -243.940723 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -67.878 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: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -742.536249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.536249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.536249 (E_RNA) where: Base-Base interactions energy: -507.343 where: short stacking energy: -221.729 Base-Backbone interact. energy: 0.025 local terms energy: -235.217704 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -64.279 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: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -737.048362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.048362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.048362 (E_RNA) where: Base-Base interactions energy: -503.627 where: short stacking energy: -215.335 Base-Backbone interact. energy: -1.027 local terms energy: -232.394023 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -61.312 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: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -633.599848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.599848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.599848 (E_RNA) where: Base-Base interactions energy: -417.506 where: short stacking energy: -178.598 Base-Backbone interact. energy: -0.561 local terms energy: -215.533668 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -48.588 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -582.948612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.948612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.948612 (E_RNA) where: Base-Base interactions energy: -397.830 where: short stacking energy: -153.967 Base-Backbone interact. energy: 3.765 local terms energy: -188.883693 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -476.369869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.369869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.369869 (E_RNA) where: Base-Base interactions energy: -316.233 where: short stacking energy: -149.199 Base-Backbone interact. energy: -1.836 local terms energy: -158.300397 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -344.311044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.311044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.311044 (E_RNA) where: Base-Base interactions energy: -180.683 where: short stacking energy: -92.559 Base-Backbone interact. energy: -0.719 local terms energy: -162.908923 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -221.014569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.014569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.014569 (E_RNA) where: Base-Base interactions energy: -86.545 where: short stacking energy: -61.585 Base-Backbone interact. energy: -0.428 local terms energy: -134.042297 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: 4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -201.412097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.412097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.412097 (E_RNA) where: Base-Base interactions energy: -71.421 where: short stacking energy: -61.205 Base-Backbone interact. energy: 1.055 local terms energy: -131.046473 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -838.025322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.025322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.025322 (E_RNA) where: Base-Base interactions energy: -591.431 where: short stacking energy: -237.819 Base-Backbone interact. energy: -1.161 local terms energy: -245.433831 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -70.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -762.833584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.833584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.833584 (E_RNA) where: Base-Base interactions energy: -527.155 where: short stacking energy: -207.097 Base-Backbone interact. energy: -0.436 local terms energy: -235.242345 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -743.738398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.738398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.738398 (E_RNA) where: Base-Base interactions energy: -511.624 where: short stacking energy: -217.826 Base-Backbone interact. energy: 0.726 local terms energy: -232.839986 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -65.209 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -724.121329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.121329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.121329 (E_RNA) where: Base-Base interactions energy: -492.132 where: short stacking energy: -210.953 Base-Backbone interact. energy: -0.508 local terms energy: -231.481242 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -64.316 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: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -666.358023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.358023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.358023 (E_RNA) where: Base-Base interactions energy: -453.771 where: short stacking energy: -197.518 Base-Backbone interact. energy: 2.131 local terms energy: -214.717448 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -53.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -591.222420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.222420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.222420 (E_RNA) where: Base-Base interactions energy: -394.778 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.189 local terms energy: -196.256027 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -37.463 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: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -446.445468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.445468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.445468 (E_RNA) where: Base-Base interactions energy: -283.125 where: short stacking energy: -114.888 Base-Backbone interact. energy: 0.322 local terms energy: -163.643244 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -265.954337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.954337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.954337 (E_RNA) where: Base-Base interactions energy: -132.947 where: short stacking energy: -75.082 Base-Backbone interact. energy: -0.091 local terms energy: -132.916393 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -219.957662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.957662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.957662 (E_RNA) where: Base-Base interactions energy: -93.327 where: short stacking energy: -54.158 Base-Backbone interact. energy: -0.763 local terms energy: -125.868085 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -23.676 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: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -224.435995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.435995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.435995 (E_RNA) where: Base-Base interactions energy: -80.268 where: short stacking energy: -69.905 Base-Backbone interact. energy: -1.278 local terms energy: -142.890059 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -834.235460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.235460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.235460 (E_RNA) where: Base-Base interactions energy: -580.653 where: short stacking energy: -246.484 Base-Backbone interact. energy: 0.291 local terms energy: -253.873405 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -68.766 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: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -769.780008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.780008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.780008 (E_RNA) where: Base-Base interactions energy: -521.655 where: short stacking energy: -209.605 Base-Backbone interact. energy: 0.661 local terms energy: -248.786208 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -64.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -747.274271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.274271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.274271 (E_RNA) where: Base-Base interactions energy: -517.263 where: short stacking energy: -223.019 Base-Backbone interact. energy: -0.621 local terms energy: -229.389373 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -76.458 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -705.401561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.401561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.401561 (E_RNA) where: Base-Base interactions energy: -479.268 where: short stacking energy: -206.972 Base-Backbone interact. energy: 0.223 local terms energy: -226.356842 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -58.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -668.076361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.076361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.076361 (E_RNA) where: Base-Base interactions energy: -446.444 where: short stacking energy: -195.653 Base-Backbone interact. energy: -1.419 local terms energy: -220.213501 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -58.101 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: 85 Temperature: 1.150000 Total energy: -620.592272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.592272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.592272 (E_RNA) where: Base-Base interactions energy: -405.420 where: short stacking energy: -156.992 Base-Backbone interact. energy: -1.370 local terms energy: -213.802655 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -39.816 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: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -489.853154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.853154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.853154 (E_RNA) where: Base-Base interactions energy: -292.295 where: short stacking energy: -125.485 Base-Backbone interact. energy: -0.605 local terms energy: -196.952779 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -239.779833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.779833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.779833 (E_RNA) where: Base-Base interactions energy: -118.288 where: short stacking energy: -72.967 Base-Backbone interact. energy: 1.858 local terms energy: -123.349768 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: 9.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -255.455874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.455874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.455874 (E_RNA) where: Base-Base interactions energy: -135.155 where: short stacking energy: -74.581 Base-Backbone interact. energy: -0.253 local terms energy: -120.048598 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -195.905395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.905395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.905395 (E_RNA) where: Base-Base interactions energy: -67.043 where: short stacking energy: -43.747 Base-Backbone interact. energy: -0.462 local terms energy: -128.400167 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -0.640 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: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -846.170219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.170219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.170219 (E_RNA) where: Base-Base interactions energy: -588.451 where: short stacking energy: -236.042 Base-Backbone interact. energy: -1.172 local terms energy: -256.546953 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -69.681 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: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -774.094588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.094588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.094588 (E_RNA) where: Base-Base interactions energy: -539.684 where: short stacking energy: -229.095 Base-Backbone interact. energy: -0.576 local terms energy: -233.834852 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -68.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -761.858100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.858100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.858100 (E_RNA) where: Base-Base interactions energy: -514.104 where: short stacking energy: -218.574 Base-Backbone interact. energy: -3.259 local terms energy: -244.495680 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -68.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -678.896528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.896528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.896528 (E_RNA) where: Base-Base interactions energy: -460.218 where: short stacking energy: -203.944 Base-Backbone interact. energy: -0.929 local terms energy: -217.749833 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -59.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -643.267690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.267690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.267690 (E_RNA) where: Base-Base interactions energy: -424.381 where: short stacking energy: -195.502 Base-Backbone interact. energy: -1.470 local terms energy: -217.416508 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -54.253 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: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -630.461306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.461306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.461306 (E_RNA) where: Base-Base interactions energy: -443.248 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.477 local terms energy: -186.736345 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -40.731 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: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -484.605293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.605293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.605293 (E_RNA) where: Base-Base interactions energy: -306.002 where: short stacking energy: -136.741 Base-Backbone interact. energy: -0.233 local terms energy: -178.370424 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -37.017 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: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -228.376793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.376793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.376793 (E_RNA) where: Base-Base interactions energy: -80.906 where: short stacking energy: -51.356 Base-Backbone interact. energy: -0.244 local terms energy: -147.226666 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -28.319 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: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -206.706299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.706299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.706299 (E_RNA) where: Base-Base interactions energy: -74.538 where: short stacking energy: -56.618 Base-Backbone interact. energy: 0.087 local terms energy: -132.255372 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -308.634269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.634269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.634269 (E_RNA) where: Base-Base interactions energy: -176.863 where: short stacking energy: -85.631 Base-Backbone interact. energy: -2.239 local terms energy: -129.532107 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -826.797803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.797803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.797803 (E_RNA) where: Base-Base interactions energy: -586.159 where: short stacking energy: -227.147 Base-Backbone interact. energy: 3.955 local terms energy: -244.594136 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -64.236 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: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -774.055223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.055223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.055223 (E_RNA) where: Base-Base interactions energy: -533.567 where: short stacking energy: -216.371 Base-Backbone interact. energy: -0.772 local terms energy: -239.716751 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -64.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -763.505214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.505214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.505214 (E_RNA) where: Base-Base interactions energy: -531.961 where: short stacking energy: -217.754 Base-Backbone interact. energy: -0.404 local terms energy: -231.140128 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -67.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -689.179610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.179610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.179610 (E_RNA) where: Base-Base interactions energy: -462.163 where: short stacking energy: -190.537 Base-Backbone interact. energy: -1.948 local terms energy: -225.069483 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -638.541346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.541346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.541346 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -183.380 Base-Backbone interact. energy: -0.169 local terms energy: -209.616198 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -659.179802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.179802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.179802 (E_RNA) where: Base-Base interactions energy: -471.534 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.029 local terms energy: -187.616831 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -41.887 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -456.625242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.625242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.625242 (E_RNA) where: Base-Base interactions energy: -277.811 where: short stacking energy: -110.022 Base-Backbone interact. energy: -1.438 local terms energy: -177.376091 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -226.993906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.993906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.993906 (E_RNA) where: Base-Base interactions energy: -91.603 where: short stacking energy: -56.529 Base-Backbone interact. energy: -1.010 local terms energy: -134.380553 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: 1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -214.653259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.653259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.653259 (E_RNA) where: Base-Base interactions energy: -87.728 where: short stacking energy: -75.710 Base-Backbone interact. energy: -0.860 local terms energy: -126.065113 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: 5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -318.097641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.097641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.097641 (E_RNA) where: Base-Base interactions energy: -186.708 where: short stacking energy: -83.763 Base-Backbone interact. energy: -1.340 local terms energy: -130.050158 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -828.825907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.825907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.825907 (E_RNA) where: Base-Base interactions energy: -582.177 where: short stacking energy: -227.377 Base-Backbone interact. energy: -0.951 local terms energy: -245.697457 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -68.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -782.285673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.285673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.285673 (E_RNA) where: Base-Base interactions energy: -533.658 where: short stacking energy: -223.865 Base-Backbone interact. energy: -2.245 local terms energy: -246.382373 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -66.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -738.869741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.869741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.869741 (E_RNA) where: Base-Base interactions energy: -506.318 where: short stacking energy: -201.826 Base-Backbone interact. energy: -0.691 local terms energy: -231.860737 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -58.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -719.095186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.095186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.095186 (E_RNA) where: Base-Base interactions energy: -492.570 where: short stacking energy: -222.595 Base-Backbone interact. energy: -0.695 local terms energy: -225.829697 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -71.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -668.681441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.681441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.681441 (E_RNA) where: Base-Base interactions energy: -470.696 where: short stacking energy: -182.542 Base-Backbone interact. energy: -0.364 local terms energy: -197.621380 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -645.477885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.477885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.477885 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -176.757 Base-Backbone interact. energy: 1.984 local terms energy: -206.157253 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -445.530665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.530665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.530665 (E_RNA) where: Base-Base interactions energy: -274.941 where: short stacking energy: -132.979 Base-Backbone interact. energy: -1.395 local terms energy: -169.195188 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -208.218798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.218798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.218798 (E_RNA) where: Base-Base interactions energy: -59.651 where: short stacking energy: -50.393 Base-Backbone interact. energy: -2.739 local terms energy: -145.829330 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: 5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -392.895591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.895591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.895591 (E_RNA) where: Base-Base interactions energy: -252.882 where: short stacking energy: -97.384 Base-Backbone interact. energy: 1.370 local terms energy: -141.383915 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -8.422 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: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -228.828281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.828281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.828281 (E_RNA) where: Base-Base interactions energy: -128.814 where: short stacking energy: -48.016 Base-Backbone interact. energy: 4.334 local terms energy: -104.349205 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: 12.258 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: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -832.164024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.164024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.164024 (E_RNA) where: Base-Base interactions energy: -578.106 where: short stacking energy: -225.825 Base-Backbone interact. energy: -0.624 local terms energy: -253.433443 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -69.052 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: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -779.479503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.479503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.479503 (E_RNA) where: Base-Base interactions energy: -529.242 where: short stacking energy: -225.824 Base-Backbone interact. energy: -0.416 local terms energy: -249.821123 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -61.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -757.129549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.129549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.129549 (E_RNA) where: Base-Base interactions energy: -528.178 where: short stacking energy: -215.009 Base-Backbone interact. energy: -1.366 local terms energy: -227.585929 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -61.592 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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -713.815291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.815291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.815291 (E_RNA) where: Base-Base interactions energy: -484.803 where: short stacking energy: -212.941 Base-Backbone interact. energy: -0.842 local terms energy: -228.170677 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -64.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -658.360211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.360211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.360211 (E_RNA) where: Base-Base interactions energy: -461.510 where: short stacking energy: -156.505 Base-Backbone interact. energy: -1.652 local terms energy: -195.197760 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -682.009934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.009934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.009934 (E_RNA) where: Base-Base interactions energy: -450.659 where: short stacking energy: -189.844 Base-Backbone interact. energy: -1.368 local terms energy: -229.982976 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -57.839 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: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -400.409840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.409840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.409840 (E_RNA) where: Base-Base interactions energy: -244.511 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.376 local terms energy: -155.522123 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -459.552110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.552110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.552110 (E_RNA) where: Base-Base interactions energy: -288.310 where: short stacking energy: -128.562 Base-Backbone interact. energy: -0.793 local terms energy: -170.448811 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -24.632 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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -208.889400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.889400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.889400 (E_RNA) where: Base-Base interactions energy: -77.383 where: short stacking energy: -63.648 Base-Backbone interact. energy: -0.724 local terms energy: -130.782554 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -235.081426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.081426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.081426 (E_RNA) where: Base-Base interactions energy: -113.188 where: short stacking energy: -80.428 Base-Backbone interact. energy: -0.953 local terms energy: -120.941011 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -20.137 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: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -830.805956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.805956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.805956 (E_RNA) where: Base-Base interactions energy: -584.075 where: short stacking energy: -238.047 Base-Backbone interact. energy: -2.289 local terms energy: -244.441826 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -63.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -786.308986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.308986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.308986 (E_RNA) where: Base-Base interactions energy: -552.113 where: short stacking energy: -233.593 Base-Backbone interact. energy: -0.030 local terms energy: -234.166012 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -65.183 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: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -744.597152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.597152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.597152 (E_RNA) where: Base-Base interactions energy: -516.505 where: short stacking energy: -220.435 Base-Backbone interact. energy: -0.111 local terms energy: -227.981587 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -695.166107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.166107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.166107 (E_RNA) where: Base-Base interactions energy: -472.427 where: short stacking energy: -212.798 Base-Backbone interact. energy: 0.694 local terms energy: -223.433458 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -58.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -675.259812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.259812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.259812 (E_RNA) where: Base-Base interactions energy: -447.889 where: short stacking energy: -182.218 Base-Backbone interact. energy: -1.238 local terms energy: -226.132576 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -638.800718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.800718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.800718 (E_RNA) where: Base-Base interactions energy: -458.576 where: short stacking energy: -163.562 Base-Backbone interact. energy: 0.114 local terms energy: -180.338147 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -541.715870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.715870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.715870 (E_RNA) where: Base-Base interactions energy: -348.170 where: short stacking energy: -155.918 Base-Backbone interact. energy: -1.496 local terms energy: -192.049933 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -40.671 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -409.657290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.657290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.657290 (E_RNA) where: Base-Base interactions energy: -246.049 where: short stacking energy: -99.323 Base-Backbone interact. energy: -1.812 local terms energy: -161.796070 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -230.164863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.164863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.164863 (E_RNA) where: Base-Base interactions energy: -104.966 where: short stacking energy: -55.282 Base-Backbone interact. energy: 0.969 local terms energy: -126.168067 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -14.960 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: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -210.428695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.428695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.428695 (E_RNA) where: Base-Base interactions energy: -80.487 where: short stacking energy: -54.691 Base-Backbone interact. energy: -0.923 local terms energy: -129.018724 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -836.321718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.321718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.321718 (E_RNA) where: Base-Base interactions energy: -585.269 where: short stacking energy: -237.781 Base-Backbone interact. energy: -2.658 local terms energy: -248.394968 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -71.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -757.569458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.569458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.569458 (E_RNA) where: Base-Base interactions energy: -522.972 where: short stacking energy: -210.886 Base-Backbone interact. energy: -2.064 local terms energy: -232.533709 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -764.701387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.701387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.701387 (E_RNA) where: Base-Base interactions energy: -523.195 where: short stacking energy: -216.592 Base-Backbone interact. energy: -0.514 local terms energy: -240.992626 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -70.069 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: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -720.282635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.282635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.282635 (E_RNA) where: Base-Base interactions energy: -490.602 where: short stacking energy: -212.549 Base-Backbone interact. energy: -0.803 local terms energy: -228.877892 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -70.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -664.495682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.495682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.495682 (E_RNA) where: Base-Base interactions energy: -454.951 where: short stacking energy: -180.114 Base-Backbone interact. energy: -1.740 local terms energy: -207.804194 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -647.957447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.957447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.957447 (E_RNA) where: Base-Base interactions energy: -457.869 where: short stacking energy: -181.529 Base-Backbone interact. energy: -2.545 local terms energy: -187.543167 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -546.743517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.743517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.743517 (E_RNA) where: Base-Base interactions energy: -363.926 where: short stacking energy: -163.147 Base-Backbone interact. energy: 0.034 local terms energy: -182.851594 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -425.972789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.972789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.972789 (E_RNA) where: Base-Base interactions energy: -263.106 where: short stacking energy: -114.469 Base-Backbone interact. energy: -0.841 local terms energy: -162.025273 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -207.019566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.019566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.019566 (E_RNA) where: Base-Base interactions energy: -84.547 where: short stacking energy: -67.720 Base-Backbone interact. energy: 3.317 local terms energy: -125.789315 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: 4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -189.282514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.282514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.282514 (E_RNA) where: Base-Base interactions energy: -63.814 where: short stacking energy: -52.804 Base-Backbone interact. energy: 0.134 local terms energy: -125.602435 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: 9.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -832.058289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.058289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.058289 (E_RNA) where: Base-Base interactions energy: -583.143 where: short stacking energy: -243.769 Base-Backbone interact. energy: 1.670 local terms energy: -250.584954 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -70.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -772.704713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.704713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.704713 (E_RNA) where: Base-Base interactions energy: -538.677 where: short stacking energy: -220.925 Base-Backbone interact. energy: 1.228 local terms energy: -235.255679 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -65.418 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: 92 Temperature: 1.000000 Total energy: -750.414239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.414239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.414239 (E_RNA) where: Base-Base interactions energy: -521.752 where: short stacking energy: -220.807 Base-Backbone interact. energy: 2.180 local terms energy: -230.842183 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -67.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -720.757112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.757112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.757112 (E_RNA) where: Base-Base interactions energy: -493.903 where: short stacking energy: -189.697 Base-Backbone interact. energy: -0.311 local terms energy: -226.543681 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -56.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -689.947480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.947480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.947480 (E_RNA) where: Base-Base interactions energy: -476.560 where: short stacking energy: -193.579 Base-Backbone interact. energy: -1.983 local terms energy: -211.405342 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -633.940737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.940737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.940737 (E_RNA) where: Base-Base interactions energy: -463.381 where: short stacking energy: -174.500 Base-Backbone interact. energy: 4.185 local terms energy: -174.744822 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -527.329258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.329258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.329258 (E_RNA) where: Base-Base interactions energy: -359.091 where: short stacking energy: -169.431 Base-Backbone interact. energy: -1.470 local terms energy: -166.768211 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -40.861 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: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -392.513081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.513081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.513081 (E_RNA) where: Base-Base interactions energy: -214.630 where: short stacking energy: -113.029 Base-Backbone interact. energy: -0.239 local terms energy: -177.644226 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -29.374 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: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -233.220038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.220038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.220038 (E_RNA) where: Base-Base interactions energy: -90.087 where: short stacking energy: -60.478 Base-Backbone interact. energy: -1.647 local terms energy: -141.486053 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -22.660 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: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -188.429484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.429484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.429484 (E_RNA) where: Base-Base interactions energy: -69.749 where: short stacking energy: -52.802 Base-Backbone interact. energy: 0.103 local terms energy: -118.783700 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: 8.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -836.526434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.526434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.526434 (E_RNA) where: Base-Base interactions energy: -594.395 where: short stacking energy: -244.854 Base-Backbone interact. energy: -0.299 local terms energy: -241.832638 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -68.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -761.265376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.265376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.265376 (E_RNA) where: Base-Base interactions energy: -529.354 where: short stacking energy: -205.711 Base-Backbone interact. energy: -0.270 local terms energy: -231.641838 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -63.329 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -737.818227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.818227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.818227 (E_RNA) where: Base-Base interactions energy: -512.693 where: short stacking energy: -216.243 Base-Backbone interact. energy: -0.799 local terms energy: -224.325702 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -725.317409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.317409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.317409 (E_RNA) where: Base-Base interactions energy: -499.334 where: short stacking energy: -214.278 Base-Backbone interact. energy: 0.935 local terms energy: -226.918353 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -687.306604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.306604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.306604 (E_RNA) where: Base-Base interactions energy: -469.672 where: short stacking energy: -182.307 Base-Backbone interact. energy: -0.998 local terms energy: -216.635852 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -44.988 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: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -646.490203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.490203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.490203 (E_RNA) where: Base-Base interactions energy: -455.075 where: short stacking energy: -172.176 Base-Backbone interact. energy: 0.187 local terms energy: -191.602161 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -521.878573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.878573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.878573 (E_RNA) where: Base-Base interactions energy: -336.258 where: short stacking energy: -155.071 Base-Backbone interact. energy: 0.565 local terms energy: -186.185865 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -362.624386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.624386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.624386 (E_RNA) where: Base-Base interactions energy: -200.608 where: short stacking energy: -104.668 Base-Backbone interact. energy: -1.124 local terms energy: -160.892613 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -249.388895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.388895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.388895 (E_RNA) where: Base-Base interactions energy: -120.086 where: short stacking energy: -65.379 Base-Backbone interact. energy: -2.231 local terms energy: -127.071304 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -9.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -194.709259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.709259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.709259 (E_RNA) where: Base-Base interactions energy: -71.629 where: short stacking energy: -58.015 Base-Backbone interact. energy: -0.451 local terms energy: -122.628781 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: 3.192 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: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -837.798644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.798644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.798644 (E_RNA) where: Base-Base interactions energy: -580.724 where: short stacking energy: -236.896 Base-Backbone interact. energy: 0.268 local terms energy: -257.342787 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -73.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -771.656664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.656664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.656664 (E_RNA) where: Base-Base interactions energy: -525.046 where: short stacking energy: -210.912 Base-Backbone interact. energy: -0.821 local terms energy: -245.790234 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -62.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -754.579580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.579580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.579580 (E_RNA) where: Base-Base interactions energy: -501.533 where: short stacking energy: -216.533 Base-Backbone interact. energy: -0.599 local terms energy: -252.448240 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -67.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -728.198928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.198928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.198928 (E_RNA) where: Base-Base interactions energy: -508.974 where: short stacking energy: -191.393 Base-Backbone interact. energy: 1.732 local terms energy: -220.957052 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -55.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -645.846798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.846798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.846798 (E_RNA) where: Base-Base interactions energy: -450.617 where: short stacking energy: -176.569 Base-Backbone interact. energy: 2.755 local terms energy: -197.985113 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -41.729 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: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -645.159890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.159890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.159890 (E_RNA) where: Base-Base interactions energy: -460.232 where: short stacking energy: -171.672 Base-Backbone interact. energy: -1.358 local terms energy: -183.569635 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -523.447219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.447219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.447219 (E_RNA) where: Base-Base interactions energy: -338.444 where: short stacking energy: -151.717 Base-Backbone interact. energy: 0.758 local terms energy: -185.761361 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -40.541 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: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -403.118379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.118379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.118379 (E_RNA) where: Base-Base interactions energy: -220.796 where: short stacking energy: -93.888 Base-Backbone interact. energy: -1.010 local terms energy: -181.311866 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -20.242 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -291.812052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.812052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.812052 (E_RNA) where: Base-Base interactions energy: -139.207 where: short stacking energy: -69.905 Base-Backbone interact. energy: 0.588 local terms energy: -153.192578 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -205.112077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.112077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.112077 (E_RNA) where: Base-Base interactions energy: -72.073 where: short stacking energy: -65.919 Base-Backbone interact. energy: 1.098 local terms energy: -134.136885 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: 2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -835.930909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.930909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.930909 (E_RNA) where: Base-Base interactions energy: -588.335 where: short stacking energy: -233.359 Base-Backbone interact. energy: -1.825 local terms energy: -245.771037 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -64.826 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -772.723120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.723120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.723120 (E_RNA) where: Base-Base interactions energy: -527.522 where: short stacking energy: -220.076 Base-Backbone interact. energy: -0.731 local terms energy: -244.469264 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -721.377497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.377497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.377497 (E_RNA) where: Base-Base interactions energy: -499.936 where: short stacking energy: -216.360 Base-Backbone interact. energy: -0.236 local terms energy: -221.204904 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -714.137576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.137576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.137576 (E_RNA) where: Base-Base interactions energy: -481.736 where: short stacking energy: -193.691 Base-Backbone interact. energy: -1.248 local terms energy: -231.152703 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -62.390 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: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -648.795203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.795203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.795203 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -189.630 Base-Backbone interact. energy: 1.249 local terms energy: -210.728902 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -664.462963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.462963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.462963 (E_RNA) where: Base-Base interactions energy: -457.699 where: short stacking energy: -178.380 Base-Backbone interact. energy: 3.642 local terms energy: -210.406074 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -551.941314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.941314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.941314 (E_RNA) where: Base-Base interactions energy: -354.791 where: short stacking energy: -157.538 Base-Backbone interact. energy: 0.242 local terms energy: -197.392310 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -38.857 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: 95 Temperature: 1.250000 Total energy: -385.578727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.578727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.578727 (E_RNA) where: Base-Base interactions energy: -233.170 where: short stacking energy: -115.737 Base-Backbone interact. energy: 0.273 local terms energy: -152.682523 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -269.412729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.412729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.412729 (E_RNA) where: Base-Base interactions energy: -134.233 where: short stacking energy: -65.626 Base-Backbone interact. energy: -1.553 local terms energy: -133.626179 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -9.014 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: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -193.255111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.255111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.255111 (E_RNA) where: Base-Base interactions energy: -84.467 where: short stacking energy: -58.960 Base-Backbone interact. energy: -1.249 local terms energy: -107.539362 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: 10.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -827.825564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.825564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.825564 (E_RNA) where: Base-Base interactions energy: -583.328 where: short stacking energy: -231.963 Base-Backbone interact. energy: -3.009 local terms energy: -241.488461 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -63.928 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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -770.730664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.730664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.730664 (E_RNA) where: Base-Base interactions energy: -527.661 where: short stacking energy: -219.454 Base-Backbone interact. energy: -1.112 local terms energy: -241.957682 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -67.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -738.541581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.541581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.541581 (E_RNA) where: Base-Base interactions energy: -509.558 where: short stacking energy: -194.502 Base-Backbone interact. energy: -1.203 local terms energy: -227.781559 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -56.855 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -720.322203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.322203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.322203 (E_RNA) where: Base-Base interactions energy: -503.277 where: short stacking energy: -194.833 Base-Backbone interact. energy: 0.323 local terms energy: -217.368334 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -63.143 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -674.799329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.799329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.799329 (E_RNA) where: Base-Base interactions energy: -472.703 where: short stacking energy: -174.395 Base-Backbone interact. energy: -1.293 local terms energy: -200.803444 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -40.957 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: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -628.328211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.328211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.328211 (E_RNA) where: Base-Base interactions energy: -415.866 where: short stacking energy: -177.352 Base-Backbone interact. energy: -1.788 local terms energy: -210.673484 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -52.925 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: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -569.985194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.985194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.985194 (E_RNA) where: Base-Base interactions energy: -379.417 where: short stacking energy: -152.260 Base-Backbone interact. energy: -0.176 local terms energy: -190.392550 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -401.493389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.493389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.493389 (E_RNA) where: Base-Base interactions energy: -232.954 where: short stacking energy: -121.006 Base-Backbone interact. energy: -0.529 local terms energy: -168.010032 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -28.341 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -241.706595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.706595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.706595 (E_RNA) where: Base-Base interactions energy: -111.899 where: short stacking energy: -63.757 Base-Backbone interact. energy: -1.855 local terms energy: -127.952286 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: 1.390 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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -188.060310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.060310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.060310 (E_RNA) where: Base-Base interactions energy: -53.523 where: short stacking energy: -38.060 Base-Backbone interact. energy: 4.775 local terms energy: -139.312314 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: 15.640 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: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -829.693502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.693502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.693502 (E_RNA) where: Base-Base interactions energy: -577.329 where: short stacking energy: -224.663 Base-Backbone interact. energy: -2.458 local terms energy: -249.906602 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -68.911 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: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -767.606788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.606788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.606788 (E_RNA) where: Base-Base interactions energy: -535.760 where: short stacking energy: -206.861 Base-Backbone interact. energy: -1.365 local terms energy: -230.481608 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -57.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -772.066004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.066004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.066004 (E_RNA) where: Base-Base interactions energy: -524.499 where: short stacking energy: -220.957 Base-Backbone interact. energy: -1.430 local terms energy: -246.137003 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -708.112840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.112840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.112840 (E_RNA) where: Base-Base interactions energy: -477.066 where: short stacking energy: -188.484 Base-Backbone interact. energy: -0.468 local terms energy: -230.579452 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -670.395736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.395736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.395736 (E_RNA) where: Base-Base interactions energy: -466.311 where: short stacking energy: -192.855 Base-Backbone interact. energy: 0.821 local terms energy: -204.905913 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -49.480 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -641.272194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.272194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.272194 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -178.162 Base-Backbone interact. energy: -0.948 local terms energy: -219.068303 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -56.222 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: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -510.943532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.943532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.943532 (E_RNA) where: Base-Base interactions energy: -340.524 where: short stacking energy: -142.819 Base-Backbone interact. energy: -0.623 local terms energy: -169.796423 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -38.527 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: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -394.112359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.112359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.112359 (E_RNA) where: Base-Base interactions energy: -239.723 where: short stacking energy: -116.787 Base-Backbone interact. energy: -1.261 local terms energy: -153.128347 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -296.997324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.997324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.997324 (E_RNA) where: Base-Base interactions energy: -156.394 where: short stacking energy: -76.802 Base-Backbone interact. energy: 1.624 local terms energy: -142.226761 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -194.046811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.046811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.046811 (E_RNA) where: Base-Base interactions energy: -65.830 where: short stacking energy: -65.020 Base-Backbone interact. energy: -0.653 local terms energy: -127.563433 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -26.971 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: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -834.726638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.726638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.726638 (E_RNA) where: Base-Base interactions energy: -580.405 where: short stacking energy: -235.907 Base-Backbone interact. energy: -0.699 local terms energy: -253.622546 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -73.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -769.439848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.439848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.439848 (E_RNA) where: Base-Base interactions energy: -541.454 where: short stacking energy: -216.859 Base-Backbone interact. energy: -2.534 local terms energy: -225.451903 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -63.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -760.145706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.145706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.145706 (E_RNA) where: Base-Base interactions energy: -534.776 where: short stacking energy: -229.592 Base-Backbone interact. energy: -1.077 local terms energy: -224.293304 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -71.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -722.195520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.195520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.195520 (E_RNA) where: Base-Base interactions energy: -493.918 where: short stacking energy: -207.368 Base-Backbone interact. energy: 0.935 local terms energy: -229.212525 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -62.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -676.830378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.830378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.830378 (E_RNA) where: Base-Base interactions energy: -462.909 where: short stacking energy: -182.938 Base-Backbone interact. energy: -2.685 local terms energy: -211.236116 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -632.635508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.635508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.635508 (E_RNA) where: Base-Base interactions energy: -423.482 where: short stacking energy: -183.763 Base-Backbone interact. energy: -1.907 local terms energy: -207.245899 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -52.817 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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -471.157883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.157883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.157883 (E_RNA) where: Base-Base interactions energy: -296.909 where: short stacking energy: -129.392 Base-Backbone interact. energy: 0.534 local terms energy: -174.783373 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -27.321 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: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -378.703931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.703931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.703931 (E_RNA) where: Base-Base interactions energy: -209.362 where: short stacking energy: -95.987 Base-Backbone interact. energy: -0.485 local terms energy: -168.856418 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -22.738 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -302.355635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.355635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.355635 (E_RNA) where: Base-Base interactions energy: -153.227 where: short stacking energy: -70.083 Base-Backbone interact. energy: -1.398 local terms energy: -147.730740 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -193.693107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.693107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.693107 (E_RNA) where: Base-Base interactions energy: -64.254 where: short stacking energy: -48.333 Base-Backbone interact. energy: -0.261 local terms energy: -129.178657 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: 4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -836.391430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.391430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.391430 (E_RNA) where: Base-Base interactions energy: -586.334 where: short stacking energy: -224.162 Base-Backbone interact. energy: -0.504 local terms energy: -249.553780 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -71.411 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -760.566222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.566222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.566222 (E_RNA) where: Base-Base interactions energy: -517.674 where: short stacking energy: -205.473 Base-Backbone interact. energy: -1.621 local terms energy: -241.271277 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -59.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -768.514668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.514668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.514668 (E_RNA) where: Base-Base interactions energy: -526.304 where: short stacking energy: -219.954 Base-Backbone interact. energy: -1.057 local terms energy: -241.154428 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -70.049 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: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -695.600391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.600391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.600391 (E_RNA) where: Base-Base interactions energy: -492.608 where: short stacking energy: -196.461 Base-Backbone interact. energy: -1.458 local terms energy: -201.534259 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -701.873494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.873494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.873494 (E_RNA) where: Base-Base interactions energy: -482.821 where: short stacking energy: -193.765 Base-Backbone interact. energy: 0.063 local terms energy: -219.115035 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -613.589396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.589396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.589396 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -172.984 Base-Backbone interact. energy: -0.066 local terms energy: -192.240847 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -576.616965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.616965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.616965 (E_RNA) where: Base-Base interactions energy: -374.351 where: short stacking energy: -171.996 Base-Backbone interact. energy: -1.407 local terms energy: -200.859371 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -43.784 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -349.948145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.948145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.948145 (E_RNA) where: Base-Base interactions energy: -194.823 where: short stacking energy: -105.200 Base-Backbone interact. energy: -0.021 local terms energy: -155.103826 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -11.077 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: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -339.141933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.141933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.141933 (E_RNA) where: Base-Base interactions energy: -189.079 where: short stacking energy: -80.404 Base-Backbone interact. energy: -0.424 local terms energy: -149.639552 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -5.588 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: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -182.523298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.523298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.523298 (E_RNA) where: Base-Base interactions energy: -60.418 where: short stacking energy: -52.524 Base-Backbone interact. energy: -1.630 local terms energy: -120.475722 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: 11.979 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: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -831.261113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.261113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.261113 (E_RNA) where: Base-Base interactions energy: -588.577 where: short stacking energy: -219.840 Base-Backbone interact. energy: 0.953 local terms energy: -243.637380 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -65.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -773.331516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.331516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.331516 (E_RNA) where: Base-Base interactions energy: -541.596 where: short stacking energy: -211.490 Base-Backbone interact. energy: -1.186 local terms energy: -230.550104 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -61.799 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: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -751.205447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.205447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.205447 (E_RNA) where: Base-Base interactions energy: -518.945 where: short stacking energy: -218.813 Base-Backbone interact. energy: -0.991 local terms energy: -231.269309 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -66.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -671.171819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.171819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.171819 (E_RNA) where: Base-Base interactions energy: -479.525 where: short stacking energy: -183.641 Base-Backbone interact. energy: 1.544 local terms energy: -193.191140 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -631.284784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.284784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.284784 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -183.193 Base-Backbone interact. energy: -0.659 local terms energy: -206.551328 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -682.165581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.165581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.165581 (E_RNA) where: Base-Base interactions energy: -470.985 where: short stacking energy: -193.979 Base-Backbone interact. energy: -1.400 local terms energy: -209.781279 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -58.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -566.558906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.558906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.558906 (E_RNA) where: Base-Base interactions energy: -360.302 where: short stacking energy: -140.678 Base-Backbone interact. energy: -1.510 local terms energy: -204.746722 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -321.600534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.600534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.600534 (E_RNA) where: Base-Base interactions energy: -166.101 where: short stacking energy: -78.024 Base-Backbone interact. energy: 0.122 local terms energy: -155.621768 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -24.382 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: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -348.514360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.514360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.514360 (E_RNA) where: Base-Base interactions energy: -204.261 where: short stacking energy: -99.467 Base-Backbone interact. energy: -0.292 local terms energy: -143.961154 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -12.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -178.876021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.876021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.876021 (E_RNA) where: Base-Base interactions energy: -54.942 where: short stacking energy: -46.785 Base-Backbone interact. energy: -0.673 local terms energy: -123.260747 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: 5.729 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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -841.854864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.854864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.854864 (E_RNA) where: Base-Base interactions energy: -585.543 where: short stacking energy: -237.556 Base-Backbone interact. energy: -1.880 local terms energy: -254.431256 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -74.213 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: 101 Temperature: 0.950000 Total energy: -770.552333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.552333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.552333 (E_RNA) where: Base-Base interactions energy: -539.683 where: short stacking energy: -226.184 Base-Backbone interact. energy: -1.311 local terms energy: -229.558451 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -66.553 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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -754.681329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.681329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.681329 (E_RNA) where: Base-Base interactions energy: -512.500 where: short stacking energy: -225.102 Base-Backbone interact. energy: -0.966 local terms energy: -241.215318 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -74.531 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: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -646.439972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.439972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.439972 (E_RNA) where: Base-Base interactions energy: -432.402 where: short stacking energy: -184.958 Base-Backbone interact. energy: 0.581 local terms energy: -214.618477 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -50.114 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: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -632.897513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.897513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.897513 (E_RNA) where: Base-Base interactions energy: -436.907 where: short stacking energy: -172.510 Base-Backbone interact. energy: -0.888 local terms energy: -195.102839 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -689.260181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.260181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.260181 (E_RNA) where: Base-Base interactions energy: -470.907 where: short stacking energy: -207.179 Base-Backbone interact. energy: -0.864 local terms energy: -217.489876 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -66.558 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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -530.228485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.228485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.228485 (E_RNA) where: Base-Base interactions energy: -352.850 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.915 local terms energy: -176.463929 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -30.451 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: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -389.054861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.054861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.054861 (E_RNA) where: Base-Base interactions energy: -221.372 where: short stacking energy: -104.051 Base-Backbone interact. energy: -0.171 local terms energy: -167.511860 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -20.050 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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -317.860927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.860927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.860927 (E_RNA) where: Base-Base interactions energy: -167.600 where: short stacking energy: -82.629 Base-Backbone interact. energy: 0.427 local terms energy: -150.688018 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -21.372 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: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -183.671744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.671744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.671744 (E_RNA) where: Base-Base interactions energy: -53.502 where: short stacking energy: -50.941 Base-Backbone interact. energy: -0.435 local terms energy: -129.733942 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: 11.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -827.676129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.676129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.676129 (E_RNA) where: Base-Base interactions energy: -581.267 where: short stacking energy: -230.717 Base-Backbone interact. energy: -0.828 local terms energy: -245.580719 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -70.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -779.907925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.907925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.907925 (E_RNA) where: Base-Base interactions energy: -537.712 where: short stacking energy: -224.105 Base-Backbone interact. energy: -1.329 local terms energy: -240.866545 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -68.186 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -752.526980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.526980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.526980 (E_RNA) where: Base-Base interactions energy: -509.777 where: short stacking energy: -217.930 Base-Backbone interact. energy: -1.148 local terms energy: -241.602294 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -68.351 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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -645.163286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.163286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.163286 (E_RNA) where: Base-Base interactions energy: -443.026 where: short stacking energy: -184.409 Base-Backbone interact. energy: -0.658 local terms energy: -201.479602 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -50.199 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: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -704.045175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.045175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.045175 (E_RNA) where: Base-Base interactions energy: -494.632 where: short stacking energy: -205.000 Base-Backbone interact. energy: 0.299 local terms energy: -209.712119 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -58.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -613.788920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.788920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.788920 (E_RNA) where: Base-Base interactions energy: -444.417 where: short stacking energy: -160.768 Base-Backbone interact. energy: -1.984 local terms energy: -167.387556 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -551.321694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.321694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.321694 (E_RNA) where: Base-Base interactions energy: -374.622 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.607 local terms energy: -176.092558 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -365.246252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.246252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.246252 (E_RNA) where: Base-Base interactions energy: -207.062 where: short stacking energy: -91.474 Base-Backbone interact. energy: -1.825 local terms energy: -156.359026 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -315.350051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.350051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.350051 (E_RNA) where: Base-Base interactions energy: -164.015 where: short stacking energy: -99.657 Base-Backbone interact. energy: -0.354 local terms energy: -150.980748 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -215.273566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.273566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.273566 (E_RNA) where: Base-Base interactions energy: -82.798 where: short stacking energy: -53.549 Base-Backbone interact. energy: 0.971 local terms energy: -133.446260 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: 6.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -837.888589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.888589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.888589 (E_RNA) where: Base-Base interactions energy: -577.243 where: short stacking energy: -227.862 Base-Backbone interact. energy: -0.124 local terms energy: -260.520800 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -73.180 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: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -774.402809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.402809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.402809 (E_RNA) where: Base-Base interactions energy: -523.409 where: short stacking energy: -213.370 Base-Backbone interact. energy: -0.518 local terms energy: -250.476030 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -761.316383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.316383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.316383 (E_RNA) where: Base-Base interactions energy: -520.931 where: short stacking energy: -224.753 Base-Backbone interact. energy: -0.300 local terms energy: -240.085799 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -67.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -727.373862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.373862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.373862 (E_RNA) where: Base-Base interactions energy: -485.859 where: short stacking energy: -208.637 Base-Backbone interact. energy: -0.228 local terms energy: -241.286906 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -666.903491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.903491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.903491 (E_RNA) where: Base-Base interactions energy: -453.774 where: short stacking energy: -191.442 Base-Backbone interact. energy: 0.134 local terms energy: -213.263582 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -51.801 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: 103 Temperature: 1.150000 Total energy: -617.601416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.601416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.601416 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.847 local terms energy: -192.438388 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -38.774 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -537.031963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.031963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.031963 (E_RNA) where: Base-Base interactions energy: -344.563 where: short stacking energy: -157.249 Base-Backbone interact. energy: -0.483 local terms energy: -191.985670 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -39.832 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: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -349.241233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.241233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.241233 (E_RNA) where: Base-Base interactions energy: -187.194 where: short stacking energy: -81.462 Base-Backbone interact. energy: 0.167 local terms energy: -162.214085 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -343.580885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.580885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.580885 (E_RNA) where: Base-Base interactions energy: -186.350 where: short stacking energy: -98.015 Base-Backbone interact. energy: -0.909 local terms energy: -156.322367 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -183.588322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.588322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.588322 (E_RNA) where: Base-Base interactions energy: -56.060 where: short stacking energy: -54.002 Base-Backbone interact. energy: -0.333 local terms energy: -127.194991 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: 3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -827.799864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.799864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.799864 (E_RNA) where: Base-Base interactions energy: -580.243 where: short stacking energy: -232.605 Base-Backbone interact. energy: -1.957 local terms energy: -245.600083 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -73.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -772.400999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.400999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.400999 (E_RNA) where: Base-Base interactions energy: -527.976 where: short stacking energy: -192.846 Base-Backbone interact. energy: -0.575 local terms energy: -243.849879 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -69.343 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: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -754.983361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.983361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.983361 (E_RNA) where: Base-Base interactions energy: -512.962 where: short stacking energy: -218.956 Base-Backbone interact. energy: -0.774 local terms energy: -241.247482 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -72.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -732.802770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.802770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.802770 (E_RNA) where: Base-Base interactions energy: -507.579 where: short stacking energy: -206.711 Base-Backbone interact. energy: -0.305 local terms energy: -224.918171 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -63.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -666.765922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.765922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.765922 (E_RNA) where: Base-Base interactions energy: -442.406 where: short stacking energy: -185.942 Base-Backbone interact. energy: -0.360 local terms energy: -223.999599 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -59.699 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: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -623.949548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.949548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.949548 (E_RNA) where: Base-Base interactions energy: -443.808 where: short stacking energy: -162.616 Base-Backbone interact. energy: 1.300 local terms energy: -181.441453 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -520.602806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.602806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.602806 (E_RNA) where: Base-Base interactions energy: -335.132 where: short stacking energy: -148.859 Base-Backbone interact. energy: -0.864 local terms energy: -184.606091 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -306.970271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.970271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.970271 (E_RNA) where: Base-Base interactions energy: -176.273 where: short stacking energy: -93.243 Base-Backbone interact. energy: 9.022 local terms energy: -139.719754 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -348.577785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.577785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.577785 (E_RNA) where: Base-Base interactions energy: -181.160 where: short stacking energy: -80.109 Base-Backbone interact. energy: -0.492 local terms energy: -166.926209 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -201.178456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.178456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.178456 (E_RNA) where: Base-Base interactions energy: -71.764 where: short stacking energy: -57.121 Base-Backbone interact. energy: -0.719 local terms energy: -128.695560 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -14.908 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: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -825.138454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.138454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.138454 (E_RNA) where: Base-Base interactions energy: -589.821 where: short stacking energy: -225.093 Base-Backbone interact. energy: -0.387 local terms energy: -234.930295 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -64.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -778.399384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.399384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.399384 (E_RNA) where: Base-Base interactions energy: -539.777 where: short stacking energy: -210.711 Base-Backbone interact. energy: 0.304 local terms energy: -238.927112 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -69.306 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: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -745.930416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.930416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.930416 (E_RNA) where: Base-Base interactions energy: -523.457 where: short stacking energy: -225.039 Base-Backbone interact. energy: -0.520 local terms energy: -221.953181 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -68.480 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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -713.084567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.084567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.084567 (E_RNA) where: Base-Base interactions energy: -493.327 where: short stacking energy: -204.205 Base-Backbone interact. energy: 0.715 local terms energy: -220.472917 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -59.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -655.379475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.379475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.379475 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -204.294 Base-Backbone interact. energy: -0.556 local terms energy: -220.238798 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -61.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -628.929156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.929156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.929156 (E_RNA) where: Base-Base interactions energy: -464.147 where: short stacking energy: -162.765 Base-Backbone interact. energy: 0.317 local terms energy: -165.098276 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -513.380095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.380095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.380095 (E_RNA) where: Base-Base interactions energy: -327.016 where: short stacking energy: -142.403 Base-Backbone interact. energy: -0.921 local terms energy: -185.442642 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -33.373 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -342.918980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.918980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.918980 (E_RNA) where: Base-Base interactions energy: -180.564 where: short stacking energy: -93.337 Base-Backbone interact. energy: -1.563 local terms energy: -160.792645 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -287.109942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.109942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.109942 (E_RNA) where: Base-Base interactions energy: -143.728 where: short stacking energy: -82.937 Base-Backbone interact. energy: 2.838 local terms energy: -146.219564 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -199.166259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.166259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.166259 (E_RNA) where: Base-Base interactions energy: -63.544 where: short stacking energy: -57.737 Base-Backbone interact. energy: 2.646 local terms energy: -138.268369 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: 4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -830.211255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.211255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.211255 (E_RNA) where: Base-Base interactions energy: -572.569 where: short stacking energy: -223.655 Base-Backbone interact. energy: -2.165 local terms energy: -255.477823 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -44.222 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -789.564860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.564860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.564860 (E_RNA) where: Base-Base interactions energy: -555.332 where: short stacking energy: -225.485 Base-Backbone interact. energy: -0.664 local terms energy: -233.568509 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -68.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -739.797752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.797752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.797752 (E_RNA) where: Base-Base interactions energy: -514.475 where: short stacking energy: -206.624 Base-Backbone interact. energy: -0.566 local terms energy: -224.756865 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -57.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -744.463987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.463987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.463987 (E_RNA) where: Base-Base interactions energy: -511.766 where: short stacking energy: -218.047 Base-Backbone interact. energy: -0.234 local terms energy: -232.463750 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -67.297 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: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -674.311482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.311482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.311482 (E_RNA) where: Base-Base interactions energy: -453.948 where: short stacking energy: -208.550 Base-Backbone interact. energy: -0.084 local terms energy: -220.279278 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -61.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -633.511098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.511098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.511098 (E_RNA) where: Base-Base interactions energy: -435.419 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.205 local terms energy: -197.886433 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -29.791 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: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -513.293724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.293724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.293724 (E_RNA) where: Base-Base interactions energy: -345.802 where: short stacking energy: -146.931 Base-Backbone interact. energy: -0.967 local terms energy: -166.525156 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -357.236641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.236641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.236641 (E_RNA) where: Base-Base interactions energy: -206.313 where: short stacking energy: -97.263 Base-Backbone interact. energy: 1.615 local terms energy: -152.539473 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -281.391986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.391986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.391986 (E_RNA) where: Base-Base interactions energy: -144.522 where: short stacking energy: -74.765 Base-Backbone interact. energy: -0.947 local terms energy: -135.923694 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -213.057751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.057751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.057751 (E_RNA) where: Base-Base interactions energy: -88.000 where: short stacking energy: -54.381 Base-Backbone interact. energy: -1.100 local terms energy: -123.958070 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: 10.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -842.457327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.457327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.457327 (E_RNA) where: Base-Base interactions energy: -593.359 where: short stacking energy: -231.476 Base-Backbone interact. energy: 1.843 local terms energy: -250.941615 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -67.274 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -759.858725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.858725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.858725 (E_RNA) where: Base-Base interactions energy: -518.093 where: short stacking energy: -223.339 Base-Backbone interact. energy: -1.237 local terms energy: -240.529404 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -65.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -786.621952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.621952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.621952 (E_RNA) where: Base-Base interactions energy: -538.673 where: short stacking energy: -214.554 Base-Backbone interact. energy: 0.019 local terms energy: -247.968211 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -69.905 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: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -731.265233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.265233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.265233 (E_RNA) where: Base-Base interactions energy: -498.643 where: short stacking energy: -207.645 Base-Backbone interact. energy: -0.468 local terms energy: -232.154502 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -644.811042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.811042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.811042 (E_RNA) where: Base-Base interactions energy: -425.677 where: short stacking energy: -199.164 Base-Backbone interact. energy: 0.375 local terms energy: -219.509473 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -619.122490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.122490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.122490 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.132 local terms energy: -195.275767 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -489.775112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.775112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.775112 (E_RNA) where: Base-Base interactions energy: -303.600 where: short stacking energy: -133.873 Base-Backbone interact. energy: -1.281 local terms energy: -184.894075 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -322.329635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.329635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.329635 (E_RNA) where: Base-Base interactions energy: -177.387 where: short stacking energy: -100.672 Base-Backbone interact. energy: 1.461 local terms energy: -146.403608 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -7.740 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: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -261.774318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.774318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.774318 (E_RNA) where: Base-Base interactions energy: -123.841 where: short stacking energy: -61.870 Base-Backbone interact. energy: -0.970 local terms energy: -136.963643 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -183.557555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.557555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.557555 (E_RNA) where: Base-Base interactions energy: -66.739 where: short stacking energy: -49.876 Base-Backbone interact. energy: 1.225 local terms energy: -118.042749 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: 6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -824.740732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.740732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.740732 (E_RNA) where: Base-Base interactions energy: -565.502 where: short stacking energy: -226.367 Base-Backbone interact. energy: -0.948 local terms energy: -258.290803 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -70.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -763.677004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.677004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.677004 (E_RNA) where: Base-Base interactions energy: -516.569 where: short stacking energy: -219.623 Base-Backbone interact. energy: -0.459 local terms energy: -246.649831 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -67.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -748.068067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.068067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.068067 (E_RNA) where: Base-Base interactions energy: -505.490 where: short stacking energy: -216.161 Base-Backbone interact. energy: -1.719 local terms energy: -240.858962 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -71.363 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: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -751.100863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.100863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.100863 (E_RNA) where: Base-Base interactions energy: -515.848 where: short stacking energy: -212.742 Base-Backbone interact. energy: -1.085 local terms energy: -234.168373 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -648.706852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.706852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.706852 (E_RNA) where: Base-Base interactions energy: -467.215 where: short stacking energy: -170.059 Base-Backbone interact. energy: -2.154 local terms energy: -179.337600 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -588.406287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.406287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.406287 (E_RNA) where: Base-Base interactions energy: -373.285 where: short stacking energy: -160.308 Base-Backbone interact. energy: -2.706 local terms energy: -212.414645 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -58.686 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: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -499.796499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.796499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.796499 (E_RNA) where: Base-Base interactions energy: -340.100 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.043 local terms energy: -159.653526 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -356.552014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.552014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.552014 (E_RNA) where: Base-Base interactions energy: -201.273 where: short stacking energy: -99.787 Base-Backbone interact. energy: -1.867 local terms energy: -153.412044 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -203.058824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.058824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.058824 (E_RNA) where: Base-Base interactions energy: -59.267 where: short stacking energy: -43.904 Base-Backbone interact. energy: -0.740 local terms energy: -143.052488 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -21.754 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: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -210.715573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.715573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.715573 (E_RNA) where: Base-Base interactions energy: -83.611 where: short stacking energy: -66.631 Base-Backbone interact. energy: -0.108 local terms energy: -126.996589 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: 0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -832.043173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.043173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.043173 (E_RNA) where: Base-Base interactions energy: -575.505 where: short stacking energy: -228.850 Base-Backbone interact. energy: -0.543 local terms energy: -255.995118 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -71.193 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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -779.113158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.113158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.113158 (E_RNA) where: Base-Base interactions energy: -517.076 where: short stacking energy: -220.599 Base-Backbone interact. energy: -0.613 local terms energy: -261.424583 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -65.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -747.954978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.954978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.954978 (E_RNA) where: Base-Base interactions energy: -521.050 where: short stacking energy: -212.549 Base-Backbone interact. energy: -0.070 local terms energy: -226.834718 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -66.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -754.099643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.099643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.099643 (E_RNA) where: Base-Base interactions energy: -539.980 where: short stacking energy: -200.346 Base-Backbone interact. energy: 2.392 local terms energy: -216.511830 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -657.669703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.669703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.669703 (E_RNA) where: Base-Base interactions energy: -464.955 where: short stacking energy: -179.434 Base-Backbone interact. energy: -1.047 local terms energy: -191.667872 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -597.457550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.457550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.457550 (E_RNA) where: Base-Base interactions energy: -395.941 where: short stacking energy: -170.308 Base-Backbone interact. energy: -1.555 local terms energy: -199.961312 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -503.796437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.796437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.796437 (E_RNA) where: Base-Base interactions energy: -322.103 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.403 local terms energy: -181.290532 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -27.312 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: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -343.983464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.983464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.983464 (E_RNA) where: Base-Base interactions energy: -178.162 where: short stacking energy: -111.472 Base-Backbone interact. energy: -1.164 local terms energy: -164.657766 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -200.516240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.516240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.516240 (E_RNA) where: Base-Base interactions energy: -64.539 where: short stacking energy: -60.331 Base-Backbone interact. energy: 0.788 local terms energy: -136.765859 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: 2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -195.615986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.615986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.615986 (E_RNA) where: Base-Base interactions energy: -83.113 where: short stacking energy: -58.115 Base-Backbone interact. energy: 0.143 local terms energy: -112.646497 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -11.094 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: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -836.010347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.010347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.010347 (E_RNA) where: Base-Base interactions energy: -576.180 where: short stacking energy: -232.921 Base-Backbone interact. energy: -0.892 local terms energy: -258.938089 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -74.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -777.147503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.147503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.147503 (E_RNA) where: Base-Base interactions energy: -523.022 where: short stacking energy: -216.754 Base-Backbone interact. energy: -0.347 local terms energy: -253.778461 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -68.911 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: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -743.325552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.325552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.325552 (E_RNA) where: Base-Base interactions energy: -515.999 where: short stacking energy: -220.624 Base-Backbone interact. energy: -0.581 local terms energy: -226.745841 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -743.692738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.692738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.692738 (E_RNA) where: Base-Base interactions energy: -529.309 where: short stacking energy: -210.150 Base-Backbone interact. energy: -1.300 local terms energy: -213.083328 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -57.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -657.252286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.252286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.252286 (E_RNA) where: Base-Base interactions energy: -448.700 where: short stacking energy: -177.741 Base-Backbone interact. energy: -3.023 local terms energy: -205.529591 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -616.099736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.099736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.099736 (E_RNA) where: Base-Base interactions energy: -398.696 where: short stacking energy: -184.209 Base-Backbone interact. energy: 0.490 local terms energy: -217.894383 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -55.777 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: 110 Temperature: 1.200000 Total energy: -544.538178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.538178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.538178 (E_RNA) where: Base-Base interactions energy: -352.540 where: short stacking energy: -145.396 Base-Backbone interact. energy: -0.515 local terms energy: -191.482925 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -334.310305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.310305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.310305 (E_RNA) where: Base-Base interactions energy: -194.249 where: short stacking energy: -108.960 Base-Backbone interact. energy: -0.612 local terms energy: -139.449305 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -17.697 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: 110 Temperature: 1.300000 Total energy: -206.635960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.635960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.635960 (E_RNA) where: Base-Base interactions energy: -78.998 where: short stacking energy: -55.319 Base-Backbone interact. energy: 1.300 local terms energy: -128.937677 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: 1.513 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: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -204.748566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.748566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.748566 (E_RNA) where: Base-Base interactions energy: -65.917 where: short stacking energy: -52.764 Base-Backbone interact. energy: 2.457 local terms energy: -141.288300 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -831.381734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.381734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.381734 (E_RNA) where: Base-Base interactions energy: -572.374 where: short stacking energy: -240.117 Base-Backbone interact. energy: 0.224 local terms energy: -259.231995 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -72.017 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: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -763.406469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.406469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.406469 (E_RNA) where: Base-Base interactions energy: -516.398 where: short stacking energy: -236.039 Base-Backbone interact. energy: -0.873 local terms energy: -246.135069 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -73.603 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: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -738.038029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.038029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.038029 (E_RNA) where: Base-Base interactions energy: -510.637 where: short stacking energy: -217.727 Base-Backbone interact. energy: -0.611 local terms energy: -226.789591 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -765.186806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.186806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.186806 (E_RNA) where: Base-Base interactions energy: -541.442 where: short stacking energy: -211.637 Base-Backbone interact. energy: -0.684 local terms energy: -223.060977 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -60.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -646.542831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.542831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.542831 (E_RNA) where: Base-Base interactions energy: -451.365 where: short stacking energy: -169.434 Base-Backbone interact. energy: -2.681 local terms energy: -192.496794 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -612.287837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.287837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.287837 (E_RNA) where: Base-Base interactions energy: -402.467 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.527 local terms energy: -209.293675 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -537.544475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.544475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.544475 (E_RNA) where: Base-Base interactions energy: -341.848 where: short stacking energy: -136.526 Base-Backbone interact. energy: -1.186 local terms energy: -194.510966 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -35.497 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: 111 Temperature: 1.250000 Total energy: -317.065846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.065846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.065846 (E_RNA) where: Base-Base interactions energy: -180.027 where: short stacking energy: -85.568 Base-Backbone interact. energy: 3.210 local terms energy: -140.248526 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -194.473646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.473646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.473646 (E_RNA) where: Base-Base interactions energy: -57.714 where: short stacking energy: -43.370 Base-Backbone interact. energy: -1.183 local terms energy: -135.577012 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -27.844 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: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -178.914198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.914198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.914198 (E_RNA) where: Base-Base interactions energy: -58.359 where: short stacking energy: -52.525 Base-Backbone interact. energy: 2.397 local terms energy: -122.951501 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -23.735 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: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -854.651569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.651569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.651569 (E_RNA) where: Base-Base interactions energy: -599.033 where: short stacking energy: -246.501 Base-Backbone interact. energy: -0.643 local terms energy: -254.976306 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -763.103725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.103725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.103725 (E_RNA) where: Base-Base interactions energy: -496.848 where: short stacking energy: -216.679 Base-Backbone interact. energy: -0.875 local terms energy: -265.380919 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -75.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -752.495850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.495850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.495850 (E_RNA) where: Base-Base interactions energy: -531.188 where: short stacking energy: -222.556 Base-Backbone interact. energy: -0.488 local terms energy: -220.819920 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -67.640 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: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -747.398174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.398174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.398174 (E_RNA) where: Base-Base interactions energy: -525.413 where: short stacking energy: -210.636 Base-Backbone interact. energy: -0.671 local terms energy: -221.314504 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -626.108970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.108970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.108970 (E_RNA) where: Base-Base interactions energy: -457.691 where: short stacking energy: -168.265 Base-Backbone interact. energy: 0.147 local terms energy: -168.565030 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -572.380594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.380594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.380594 (E_RNA) where: Base-Base interactions energy: -376.790 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.744 local terms energy: -194.846147 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -37.453 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: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -507.284511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.284511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.284511 (E_RNA) where: Base-Base interactions energy: -347.950 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.830 local terms energy: -158.504288 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -347.123358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.123358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.123358 (E_RNA) where: Base-Base interactions energy: -179.718 where: short stacking energy: -99.778 Base-Backbone interact. energy: -1.486 local terms energy: -165.919067 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -204.680604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.680604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.680604 (E_RNA) where: Base-Base interactions energy: -65.693 where: short stacking energy: -49.475 Base-Backbone interact. energy: -0.858 local terms energy: -138.129976 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -17.179 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: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -195.254532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.254532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.254532 (E_RNA) where: Base-Base interactions energy: -73.874 where: short stacking energy: -50.230 Base-Backbone interact. energy: -0.776 local terms energy: -120.604106 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: 6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -852.421354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.421354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.421354 (E_RNA) where: Base-Base interactions energy: -592.061 where: short stacking energy: -239.373 Base-Backbone interact. energy: -0.849 local terms energy: -259.511280 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -66.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -755.391424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.391424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.391424 (E_RNA) where: Base-Base interactions energy: -527.640 where: short stacking energy: -209.468 Base-Backbone interact. energy: -0.002 local terms energy: -227.749230 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -62.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -734.909663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.909663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.909663 (E_RNA) where: Base-Base interactions energy: -508.502 where: short stacking energy: -213.633 Base-Backbone interact. energy: -0.823 local terms energy: -225.584158 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -66.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -728.739354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.739354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.739354 (E_RNA) where: Base-Base interactions energy: -505.885 where: short stacking energy: -203.678 Base-Backbone interact. energy: -0.072 local terms energy: -222.782183 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -64.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -604.558223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.558223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.558223 (E_RNA) where: Base-Base interactions energy: -415.635 where: short stacking energy: -149.421 Base-Backbone interact. energy: 0.783 local terms energy: -189.706276 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -567.891307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.891307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.891307 (E_RNA) where: Base-Base interactions energy: -363.007 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.226 local terms energy: -204.658922 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -45.535 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: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -521.337865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.337865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.337865 (E_RNA) where: Base-Base interactions energy: -358.756 where: short stacking energy: -160.844 Base-Backbone interact. energy: 1.995 local terms energy: -164.577456 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -39.020 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: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -367.755764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.755764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.755764 (E_RNA) where: Base-Base interactions energy: -216.121 where: short stacking energy: -117.387 Base-Backbone interact. energy: -0.049 local terms energy: -151.586574 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -22.446 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: 113 Temperature: 1.300000 Total energy: -202.347021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.347021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.347021 (E_RNA) where: Base-Base interactions energy: -57.059 where: short stacking energy: -52.125 Base-Backbone interact. energy: -1.227 local terms energy: -144.061132 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: 8.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -199.580467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.580467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.580467 (E_RNA) where: Base-Base interactions energy: -79.738 where: short stacking energy: -71.271 Base-Backbone interact. energy: 3.317 local terms energy: -123.159097 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: 1.196 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: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -835.503064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.503064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.503064 (E_RNA) where: Base-Base interactions energy: -593.255 where: short stacking energy: -229.609 Base-Backbone interact. energy: 0.060 local terms energy: -242.308161 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -66.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -762.611907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.611907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.611907 (E_RNA) where: Base-Base interactions energy: -526.847 where: short stacking energy: -210.995 Base-Backbone interact. energy: -1.100 local terms energy: -234.664351 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -60.019 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: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -742.871105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.871105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.871105 (E_RNA) where: Base-Base interactions energy: -503.173 where: short stacking energy: -209.289 Base-Backbone interact. energy: 0.270 local terms energy: -239.968051 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -65.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -740.191773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.191773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.191773 (E_RNA) where: Base-Base interactions energy: -499.351 where: short stacking energy: -205.489 Base-Backbone interact. energy: -1.844 local terms energy: -238.996693 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -62.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -614.068742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.068742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.068742 (E_RNA) where: Base-Base interactions energy: -426.537 where: short stacking energy: -171.013 Base-Backbone interact. energy: -3.647 local terms energy: -183.884509 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -546.308130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.308130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.308130 (E_RNA) where: Base-Base interactions energy: -360.829 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.747 local terms energy: -184.732446 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -547.636535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.636535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.636535 (E_RNA) where: Base-Base interactions energy: -376.258 where: short stacking energy: -172.879 Base-Backbone interact. energy: -1.220 local terms energy: -170.158259 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -395.513092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.513092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.513092 (E_RNA) where: Base-Base interactions energy: -215.223 where: short stacking energy: -100.910 Base-Backbone interact. energy: -0.386 local terms energy: -179.904490 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -210.675442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.675442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.675442 (E_RNA) where: Base-Base interactions energy: -87.184 where: short stacking energy: -65.274 Base-Backbone interact. energy: 1.478 local terms energy: -124.969683 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -206.703127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.703127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.703127 (E_RNA) where: Base-Base interactions energy: -71.546 where: short stacking energy: -51.292 Base-Backbone interact. energy: -1.871 local terms energy: -133.286175 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: 8.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -826.985451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.985451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.985451 (E_RNA) where: Base-Base interactions energy: -576.246 where: short stacking energy: -242.093 Base-Backbone interact. energy: -0.041 local terms energy: -250.699168 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -72.212 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: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -769.601576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.601576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.601576 (E_RNA) where: Base-Base interactions energy: -525.966 where: short stacking energy: -229.439 Base-Backbone interact. energy: -0.427 local terms energy: -243.208917 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -71.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -735.726466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.726466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.726466 (E_RNA) where: Base-Base interactions energy: -504.794 where: short stacking energy: -222.299 Base-Backbone interact. energy: -3.459 local terms energy: -227.472914 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -752.856608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.856608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.856608 (E_RNA) where: Base-Base interactions energy: -524.456 where: short stacking energy: -192.897 Base-Backbone interact. energy: -0.698 local terms energy: -227.702284 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -64.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -601.329529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.329529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.329529 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -163.527 Base-Backbone interact. energy: 0.181 local terms energy: -175.717171 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -33.744 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: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -553.189828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.189828 (E_RNA) where: Base-Base interactions energy: -365.175 where: short stacking energy: -153.891 Base-Backbone interact. energy: -1.910 local terms energy: -186.104825 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -554.102288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.102288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.102288 (E_RNA) where: Base-Base interactions energy: -379.953 where: short stacking energy: -160.289 Base-Backbone interact. energy: 1.410 local terms energy: -175.559003 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -360.029370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.029370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.029370 (E_RNA) where: Base-Base interactions energy: -203.368 where: short stacking energy: -103.268 Base-Backbone interact. energy: -0.971 local terms energy: -155.689555 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -215.329009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.329009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.329009 (E_RNA) where: Base-Base interactions energy: -68.252 where: short stacking energy: -53.086 Base-Backbone interact. energy: 0.434 local terms energy: -147.511207 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: 0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -187.363922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.363922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.363922 (E_RNA) where: Base-Base interactions energy: -63.616 where: short stacking energy: -57.380 Base-Backbone interact. energy: 2.001 local terms energy: -125.748836 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: 5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -839.088410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.088410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.088410 (E_RNA) where: Base-Base interactions energy: -576.631 where: short stacking energy: -232.914 Base-Backbone interact. energy: -2.524 local terms energy: -259.933763 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -72.850 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: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -769.668424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.668424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.668424 (E_RNA) where: Base-Base interactions energy: -538.933 where: short stacking energy: -227.784 Base-Backbone interact. energy: -0.798 local terms energy: -229.937756 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -69.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -742.230165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.230165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.230165 (E_RNA) where: Base-Base interactions energy: -513.278 where: short stacking energy: -211.265 Base-Backbone interact. energy: -3.268 local terms energy: -225.684623 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -63.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -734.598134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.598134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.598134 (E_RNA) where: Base-Base interactions energy: -496.489 where: short stacking energy: -199.868 Base-Backbone interact. energy: 0.377 local terms energy: -238.485560 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -581.434324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.434324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434324 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -166.162 Base-Backbone interact. energy: -1.512 local terms energy: -206.318980 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -581.838681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.838681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.838681 (E_RNA) where: Base-Base interactions energy: -395.258 where: short stacking energy: -144.901 Base-Backbone interact. energy: -2.253 local terms energy: -184.327455 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -561.054834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.054834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.054834 (E_RNA) where: Base-Base interactions energy: -374.577 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.319 local terms energy: -186.159117 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -389.835657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.835657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.835657 (E_RNA) where: Base-Base interactions energy: -217.378 where: short stacking energy: -92.963 Base-Backbone interact. energy: 1.393 local terms energy: -173.850299 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -17.890 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: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -211.404658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.404658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.404658 (E_RNA) where: Base-Base interactions energy: -54.634 where: short stacking energy: -52.395 Base-Backbone interact. energy: -1.572 local terms energy: -155.198891 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -11.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -210.143076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.143076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.143076 (E_RNA) where: Base-Base interactions energy: -75.458 where: short stacking energy: -47.727 Base-Backbone interact. energy: -0.455 local terms energy: -134.229945 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: 2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -834.027339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.027339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.027339 (E_RNA) where: Base-Base interactions energy: -578.462 where: short stacking energy: -242.896 Base-Backbone interact. energy: -0.566 local terms energy: -254.999813 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -72.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -775.532634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.532634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.532634 (E_RNA) where: Base-Base interactions energy: -526.190 where: short stacking energy: -227.912 Base-Backbone interact. energy: -0.303 local terms energy: -249.040005 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -66.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -740.071572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.071572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.071572 (E_RNA) where: Base-Base interactions energy: -497.071 where: short stacking energy: -219.763 Base-Backbone interact. energy: -0.562 local terms energy: -242.438422 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -67.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -760.723046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.723046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.723046 (E_RNA) where: Base-Base interactions energy: -525.043 where: short stacking energy: -213.133 Base-Backbone interact. energy: -0.396 local terms energy: -235.283757 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -59.653 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: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -625.439942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.439942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.439942 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -190.897 Base-Backbone interact. energy: -0.265 local terms energy: -216.208521 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -609.112644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.112644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.112644 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -169.505 Base-Backbone interact. energy: -1.977 local terms energy: -186.845737 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -546.981601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.981601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.981601 (E_RNA) where: Base-Base interactions energy: -354.269 where: short stacking energy: -151.700 Base-Backbone interact. energy: 3.119 local terms energy: -195.831303 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -37.708 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: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -360.544850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.544850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.544850 (E_RNA) where: Base-Base interactions energy: -180.943 where: short stacking energy: -87.357 Base-Backbone interact. energy: 0.272 local terms energy: -179.873784 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -18.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -204.439814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.439814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.439814 (E_RNA) where: Base-Base interactions energy: -74.105 where: short stacking energy: -63.997 Base-Backbone interact. energy: 0.553 local terms energy: -130.887854 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: 2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -202.606797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.606797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.606797 (E_RNA) where: Base-Base interactions energy: -75.646 where: short stacking energy: -40.666 Base-Backbone interact. energy: -0.611 local terms energy: -126.349350 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: 10.848 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: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -776.943171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.943171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.943171 (E_RNA) where: Base-Base interactions energy: -539.443 where: short stacking energy: -220.553 Base-Backbone interact. energy: -2.082 local terms energy: -235.417391 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -62.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -813.958531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.958531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.958531 (E_RNA) where: Base-Base interactions energy: -565.951 where: short stacking energy: -220.972 Base-Backbone interact. energy: -0.878 local terms energy: -247.129604 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -69.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -775.122127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.122127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.122127 (E_RNA) where: Base-Base interactions energy: -547.780 where: short stacking energy: -212.643 Base-Backbone interact. energy: -1.442 local terms energy: -225.899743 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -65.312 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: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -722.230058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.230058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.230058 (E_RNA) where: Base-Base interactions energy: -479.478 where: short stacking energy: -204.916 Base-Backbone interact. energy: -1.293 local terms energy: -241.459087 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -58.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -652.585772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.585772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.585772 (E_RNA) where: Base-Base interactions energy: -462.705 where: short stacking energy: -175.077 Base-Backbone interact. energy: -1.679 local terms energy: -188.202076 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -42.384 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: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -609.369546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.369546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.369546 (E_RNA) where: Base-Base interactions energy: -389.181 where: short stacking energy: -177.031 Base-Backbone interact. energy: -0.989 local terms energy: -219.199552 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -50.400 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: 118 Temperature: 1.200000 Total energy: -538.473283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.473283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.473283 (E_RNA) where: Base-Base interactions energy: -358.239 where: short stacking energy: -156.650 Base-Backbone interact. energy: -1.183 local terms energy: -179.051650 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -403.591009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.591009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.591009 (E_RNA) where: Base-Base interactions energy: -246.149 where: short stacking energy: -128.295 Base-Backbone interact. energy: -0.159 local terms energy: -157.282519 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -243.721152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.721152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.721152 (E_RNA) where: Base-Base interactions energy: -98.130 where: short stacking energy: -55.594 Base-Backbone interact. energy: -0.769 local terms energy: -144.821336 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -192.657114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.657114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.657114 (E_RNA) where: Base-Base interactions energy: -52.377 where: short stacking energy: -32.391 Base-Backbone interact. energy: -2.332 local terms energy: -137.947299 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: 6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -772.871658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.871658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.871658 (E_RNA) where: Base-Base interactions energy: -522.682 where: short stacking energy: -224.192 Base-Backbone interact. energy: 0.300 local terms energy: -250.490260 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -60.621 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: 119 Temperature: 0.950000 Total energy: -822.480799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.480799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.480799 (E_RNA) where: Base-Base interactions energy: -586.605 where: short stacking energy: -231.871 Base-Backbone interact. energy: 0.009 local terms energy: -235.884290 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -64.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -734.270354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.270354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.270354 (E_RNA) where: Base-Base interactions energy: -514.105 where: short stacking energy: -204.975 Base-Backbone interact. energy: -0.349 local terms energy: -219.816130 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -63.188 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: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -719.388313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.388313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.388313 (E_RNA) where: Base-Base interactions energy: -489.727 where: short stacking energy: -208.648 Base-Backbone interact. energy: -1.386 local terms energy: -228.274585 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -65.387 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: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -662.715972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.715972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.715972 (E_RNA) where: Base-Base interactions energy: -462.502 where: short stacking energy: -165.800 Base-Backbone interact. energy: -1.567 local terms energy: -198.647376 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -576.222889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.222889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.222889 (E_RNA) where: Base-Base interactions energy: -385.235 where: short stacking energy: -166.898 Base-Backbone interact. energy: -1.128 local terms energy: -189.860489 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -482.327149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.327149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.327149 (E_RNA) where: Base-Base interactions energy: -311.101 where: short stacking energy: -121.568 Base-Backbone interact. energy: 0.956 local terms energy: -172.181746 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -336.136631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.136631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.136631 (E_RNA) where: Base-Base interactions energy: -194.935 where: short stacking energy: -105.444 Base-Backbone interact. energy: 1.455 local terms energy: -142.656648 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -224.270693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.270693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.270693 (E_RNA) where: Base-Base interactions energy: -86.656 where: short stacking energy: -56.611 Base-Backbone interact. energy: -0.787 local terms energy: -136.827724 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -189.025663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.025663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.025663 (E_RNA) where: Base-Base interactions energy: -54.257 where: short stacking energy: -42.065 Base-Backbone interact. energy: -0.577 local terms energy: -134.192371 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -2.233 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: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -850.579155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.579155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.579155 (E_RNA) where: Base-Base interactions energy: -609.216 where: short stacking energy: -243.149 Base-Backbone interact. energy: 0.839 local terms energy: -242.202150 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -73.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -755.136513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.136513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.136513 (E_RNA) where: Base-Base interactions energy: -501.029 where: short stacking energy: -216.662 Base-Backbone interact. energy: -1.228 local terms energy: -252.879517 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -74.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -761.543805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.543805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.543805 (E_RNA) where: Base-Base interactions energy: -515.011 where: short stacking energy: -238.939 Base-Backbone interact. energy: -0.976 local terms energy: -245.556670 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -69.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -717.456967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.456967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.456967 (E_RNA) where: Base-Base interactions energy: -476.438 where: short stacking energy: -212.309 Base-Backbone interact. energy: -1.346 local terms energy: -239.673199 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -61.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -673.204866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.204866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.204866 (E_RNA) where: Base-Base interactions energy: -480.162 where: short stacking energy: -177.952 Base-Backbone interact. energy: 1.377 local terms energy: -194.419997 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -46.163 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: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -579.898901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.898901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.898901 (E_RNA) where: Base-Base interactions energy: -383.650 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.752 local terms energy: -195.497755 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -494.836904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.836904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.836904 (E_RNA) where: Base-Base interactions energy: -301.621 where: short stacking energy: -134.809 Base-Backbone interact. energy: -0.206 local terms energy: -193.009295 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -35.261 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: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -378.805251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.805251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.805251 (E_RNA) where: Base-Base interactions energy: -230.900 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.650 local terms energy: -147.255212 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -20.943 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: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -195.686864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.686864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.686864 (E_RNA) where: Base-Base interactions energy: -67.447 where: short stacking energy: -59.437 Base-Backbone interact. energy: -0.944 local terms energy: -127.296665 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: 7.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -198.858835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.858835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.858835 (E_RNA) where: Base-Base interactions energy: -71.351 where: short stacking energy: -44.496 Base-Backbone interact. energy: 0.831 local terms energy: -128.338660 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: 2.574 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: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -833.014657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.014657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.014657 (E_RNA) where: Base-Base interactions energy: -584.780 where: short stacking energy: -235.516 Base-Backbone interact. energy: -2.105 local terms energy: -246.129651 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -66.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -760.669400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.669400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.669400 (E_RNA) where: Base-Base interactions energy: -529.553 where: short stacking energy: -223.169 Base-Backbone interact. energy: -0.910 local terms energy: -230.206484 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -65.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -751.868698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.868698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.868698 (E_RNA) where: Base-Base interactions energy: -509.440 where: short stacking energy: -215.820 Base-Backbone interact. energy: -0.871 local terms energy: -241.557795 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -71.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -748.441572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.441572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.441572 (E_RNA) where: Base-Base interactions energy: -518.937 where: short stacking energy: -216.568 Base-Backbone interact. energy: -0.300 local terms energy: -229.204717 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -68.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -670.277343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.277343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.277343 (E_RNA) where: Base-Base interactions energy: -484.744 where: short stacking energy: -178.281 Base-Backbone interact. energy: 3.701 local terms energy: -189.234440 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -557.692737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.692737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.692737 (E_RNA) where: Base-Base interactions energy: -366.301 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.152 local terms energy: -191.239021 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -43.227 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: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -490.020896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.020896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.020896 (E_RNA) where: Base-Base interactions energy: -307.422 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.458 local terms energy: -182.140785 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -341.735099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.735099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.735099 (E_RNA) where: Base-Base interactions energy: -179.092 where: short stacking energy: -96.644 Base-Backbone interact. energy: -1.317 local terms energy: -161.326507 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -30.605 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: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -202.313232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.313232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.313232 (E_RNA) where: Base-Base interactions energy: -67.554 where: short stacking energy: -59.349 Base-Backbone interact. energy: 1.235 local terms energy: -135.994365 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -189.634284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.634284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.634284 (E_RNA) where: Base-Base interactions energy: -55.723 where: short stacking energy: -54.251 Base-Backbone interact. energy: 3.433 local terms energy: -137.343918 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -830.326285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.326285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.326285 (E_RNA) where: Base-Base interactions energy: -595.691 where: short stacking energy: -216.007 Base-Backbone interact. energy: -0.023 local terms energy: -234.612722 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -63.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -756.024513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.024513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.024513 (E_RNA) where: Base-Base interactions energy: -513.119 where: short stacking energy: -217.348 Base-Backbone interact. energy: -2.307 local terms energy: -240.598595 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -792.829666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.829666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.829666 (E_RNA) where: Base-Base interactions energy: -554.306 where: short stacking energy: -217.274 Base-Backbone interact. energy: -0.559 local terms energy: -237.964170 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -64.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -728.931349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.931349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.931349 (E_RNA) where: Base-Base interactions energy: -506.023 where: short stacking energy: -208.173 Base-Backbone interact. energy: -0.916 local terms energy: -221.992418 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -66.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -709.539489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.539489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.539489 (E_RNA) where: Base-Base interactions energy: -509.367 where: short stacking energy: -186.913 Base-Backbone interact. energy: 0.119 local terms energy: -200.291753 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -547.609309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.609309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.609309 (E_RNA) where: Base-Base interactions energy: -351.883 where: short stacking energy: -148.584 Base-Backbone interact. energy: -1.814 local terms energy: -193.911691 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -511.280228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.280228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.280228 (E_RNA) where: Base-Base interactions energy: -321.989 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.267 local terms energy: -189.023818 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -370.020770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.020770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.020770 (E_RNA) where: Base-Base interactions energy: -202.455 where: short stacking energy: -106.001 Base-Backbone interact. energy: -0.707 local terms energy: -166.859009 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -196.244510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.244510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.244510 (E_RNA) where: Base-Base interactions energy: -65.493 where: short stacking energy: -60.078 Base-Backbone interact. energy: 0.371 local terms energy: -131.122525 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: 2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -196.933260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.933260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.933260 (E_RNA) where: Base-Base interactions energy: -63.041 where: short stacking energy: -55.375 Base-Backbone interact. energy: 1.207 local terms energy: -135.098524 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -844.128657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.128657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.128657 (E_RNA) where: Base-Base interactions energy: -597.428 where: short stacking energy: -227.043 Base-Backbone interact. energy: -3.991 local terms energy: -242.710196 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -65.236 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: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -786.886311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.886311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.886311 (E_RNA) where: Base-Base interactions energy: -549.368 where: short stacking energy: -216.812 Base-Backbone interact. energy: -1.247 local terms energy: -236.270919 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -65.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -733.831364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.831364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.831364 (E_RNA) where: Base-Base interactions energy: -494.241 where: short stacking energy: -209.695 Base-Backbone interact. energy: -0.481 local terms energy: -239.109442 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -68.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -694.363272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.363272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.363272 (E_RNA) where: Base-Base interactions energy: -476.601 where: short stacking energy: -179.108 Base-Backbone interact. energy: -2.060 local terms energy: -215.702436 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -719.504274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.504274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.504274 (E_RNA) where: Base-Base interactions energy: -471.705 where: short stacking energy: -207.353 Base-Backbone interact. energy: -0.487 local terms energy: -247.311536 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -69.165 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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -542.109475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.109475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.109475 (E_RNA) where: Base-Base interactions energy: -345.602 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.467 local terms energy: -196.040875 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -42.227 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -529.014235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.014235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.014235 (E_RNA) where: Base-Base interactions energy: -347.457 where: short stacking energy: -138.998 Base-Backbone interact. energy: -1.255 local terms energy: -180.301864 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -328.739561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.739561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.739561 (E_RNA) where: Base-Base interactions energy: -190.826 where: short stacking energy: -102.845 Base-Backbone interact. energy: 1.030 local terms energy: -138.943151 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -10.554 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: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -208.986186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.986186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.986186 (E_RNA) where: Base-Base interactions energy: -73.051 where: short stacking energy: -69.082 Base-Backbone interact. energy: -0.110 local terms energy: -135.825464 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -25.108 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: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -202.636199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.636199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.636199 (E_RNA) where: Base-Base interactions energy: -79.748 where: short stacking energy: -61.001 Base-Backbone interact. energy: -0.385 local terms energy: -122.503500 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: 8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -807.138589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.138589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.138589 (E_RNA) where: Base-Base interactions energy: -562.875 where: short stacking energy: -215.968 Base-Backbone interact. energy: -1.423 local terms energy: -242.841042 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -66.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -783.283533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.283533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.283533 (E_RNA) where: Base-Base interactions energy: -535.302 where: short stacking energy: -223.302 Base-Backbone interact. energy: 0.068 local terms energy: -248.049683 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -65.911 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: 124 Temperature: 1.000000 Total energy: -726.139916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.139916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.139916 (E_RNA) where: Base-Base interactions energy: -497.054 where: short stacking energy: -199.127 Base-Backbone interact. energy: 1.242 local terms energy: -230.327551 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -56.016 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -683.949151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.949151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.949151 (E_RNA) where: Base-Base interactions energy: -468.839 where: short stacking energy: -169.318 Base-Backbone interact. energy: -2.391 local terms energy: -212.718607 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -712.110801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.110801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.110801 (E_RNA) where: Base-Base interactions energy: -489.004 where: short stacking energy: -214.086 Base-Backbone interact. energy: -0.441 local terms energy: -222.665880 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -64.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -544.927081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.927081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.927081 (E_RNA) where: Base-Base interactions energy: -352.459 where: short stacking energy: -157.552 Base-Backbone interact. energy: -1.310 local terms energy: -191.158278 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -503.211155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.211155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.211155 (E_RNA) where: Base-Base interactions energy: -331.681 where: short stacking energy: -139.596 Base-Backbone interact. energy: 1.457 local terms energy: -172.987208 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -357.010291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.010291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.010291 (E_RNA) where: Base-Base interactions energy: -207.817 where: short stacking energy: -105.876 Base-Backbone interact. energy: 0.848 local terms energy: -150.041535 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -204.837086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.837086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.837086 (E_RNA) where: Base-Base interactions energy: -68.963 where: short stacking energy: -65.693 Base-Backbone interact. energy: -0.706 local terms energy: -135.167733 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: 0.399 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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -197.265821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.265821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.265821 (E_RNA) where: Base-Base interactions energy: -60.091 where: short stacking energy: -60.308 Base-Backbone interact. energy: -0.596 local terms energy: -136.578484 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -806.977824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.977824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.977824 (E_RNA) where: Base-Base interactions energy: -573.986 where: short stacking energy: -223.699 Base-Backbone interact. energy: -0.620 local terms energy: -232.371468 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -781.292100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.292100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.292100 (E_RNA) where: Base-Base interactions energy: -540.970 where: short stacking energy: -227.867 Base-Backbone interact. energy: 0.090 local terms energy: -240.411358 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -64.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -726.721967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.721967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.721967 (E_RNA) where: Base-Base interactions energy: -499.129 where: short stacking energy: -216.897 Base-Backbone interact. energy: -0.294 local terms energy: -227.298699 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -64.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -728.539751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.539751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.539751 (E_RNA) where: Base-Base interactions energy: -489.339 where: short stacking energy: -203.535 Base-Backbone interact. energy: -1.310 local terms energy: -237.890487 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -67.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -686.648826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.648826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.648826 (E_RNA) where: Base-Base interactions energy: -473.857 where: short stacking energy: -178.345 Base-Backbone interact. energy: -0.538 local terms energy: -212.253918 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -578.643244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.643244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643244 (E_RNA) where: Base-Base interactions energy: -358.871 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.706 local terms energy: -219.066652 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -513.026446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.026446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.026446 (E_RNA) where: Base-Base interactions energy: -333.751 where: short stacking energy: -145.925 Base-Backbone interact. energy: 0.227 local terms energy: -179.502015 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -404.032829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.032829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.032829 (E_RNA) where: Base-Base interactions energy: -239.183 where: short stacking energy: -110.997 Base-Backbone interact. energy: 0.734 local terms energy: -165.583642 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -223.806170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.806170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.806170 (E_RNA) where: Base-Base interactions energy: -97.312 where: short stacking energy: -62.434 Base-Backbone interact. energy: 3.350 local terms energy: -129.844231 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -235.541160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.541160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.541160 (E_RNA) where: Base-Base interactions energy: -86.311 where: short stacking energy: -51.473 Base-Backbone interact. energy: 0.794 local terms energy: -150.024070 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: 4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -823.902784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.902784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.902784 (E_RNA) where: Base-Base interactions energy: -585.295 where: short stacking energy: -224.444 Base-Backbone interact. energy: -0.796 local terms energy: -237.811857 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -64.023 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: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -783.009552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.009552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.009552 (E_RNA) where: Base-Base interactions energy: -538.585 where: short stacking energy: -222.680 Base-Backbone interact. energy: -0.677 local terms energy: -243.746866 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -65.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -728.477361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.477361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.477361 (E_RNA) where: Base-Base interactions energy: -489.969 where: short stacking energy: -206.794 Base-Backbone interact. energy: 0.303 local terms energy: -238.811523 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -66.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -715.802729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.802729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.802729 (E_RNA) where: Base-Base interactions energy: -492.819 where: short stacking energy: -210.446 Base-Backbone interact. energy: -0.296 local terms energy: -222.687398 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -57.140 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: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -657.791110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.791110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.791110 (E_RNA) where: Base-Base interactions energy: -459.801 where: short stacking energy: -166.287 Base-Backbone interact. energy: -2.420 local terms energy: -195.569569 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -38.955 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: 126 Temperature: 1.150000 Total energy: -575.900014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.900014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900014 (E_RNA) where: Base-Base interactions energy: -370.889 where: short stacking energy: -169.513 Base-Backbone interact. energy: -1.379 local terms energy: -203.631616 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -549.715579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.715579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.715579 (E_RNA) where: Base-Base interactions energy: -363.652 where: short stacking energy: -153.774 Base-Backbone interact. energy: -1.639 local terms energy: -184.424985 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -417.399539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.399539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.399539 (E_RNA) where: Base-Base interactions energy: -266.226 where: short stacking energy: -112.982 Base-Backbone interact. energy: -0.812 local terms energy: -150.360818 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -200.559842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.559842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.559842 (E_RNA) where: Base-Base interactions energy: -80.084 where: short stacking energy: -74.186 Base-Backbone interact. energy: -0.214 local terms energy: -120.261292 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: 0.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -180.652092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.652092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.652092 (E_RNA) where: Base-Base interactions energy: -49.171 where: short stacking energy: -35.894 Base-Backbone interact. energy: -0.292 local terms energy: -131.189130 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: 11.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -817.830796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.830796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.830796 (E_RNA) where: Base-Base interactions energy: -569.220 where: short stacking energy: -224.596 Base-Backbone interact. energy: -1.053 local terms energy: -247.557956 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -776.278304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.278304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.278304 (E_RNA) where: Base-Base interactions energy: -544.819 where: short stacking energy: -218.213 Base-Backbone interact. energy: -2.402 local terms energy: -229.057290 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -70.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -748.384885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.384885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.384885 (E_RNA) where: Base-Base interactions energy: -504.426 where: short stacking energy: -232.173 Base-Backbone interact. energy: -0.938 local terms energy: -243.021017 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -71.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -672.683977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.683977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.683977 (E_RNA) where: Base-Base interactions energy: -462.926 where: short stacking energy: -163.515 Base-Backbone interact. energy: -3.357 local terms energy: -206.400779 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -690.135104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.135104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.135104 (E_RNA) where: Base-Base interactions energy: -476.997 where: short stacking energy: -203.872 Base-Backbone interact. energy: 0.504 local terms energy: -213.641773 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -55.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -579.361295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.361295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.361295 (E_RNA) where: Base-Base interactions energy: -378.655 where: short stacking energy: -161.906 Base-Backbone interact. energy: -2.572 local terms energy: -198.134780 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -542.096162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.096162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.096162 (E_RNA) where: Base-Base interactions energy: -349.547 where: short stacking energy: -160.233 Base-Backbone interact. energy: 1.244 local terms energy: -193.793577 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -46.373 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: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -448.643892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.643892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.643892 (E_RNA) where: Base-Base interactions energy: -273.480 where: short stacking energy: -126.654 Base-Backbone interact. energy: -0.462 local terms energy: -174.701635 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -229.304413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.304413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.304413 (E_RNA) where: Base-Base interactions energy: -94.288 where: short stacking energy: -70.008 Base-Backbone interact. energy: 0.430 local terms energy: -135.446480 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -14.819 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: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -192.595191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.595191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.595191 (E_RNA) where: Base-Base interactions energy: -55.567 where: short stacking energy: -49.560 Base-Backbone interact. energy: -0.703 local terms energy: -136.324872 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: 2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -800.381059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.381059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.381059 (E_RNA) where: Base-Base interactions energy: -555.590 where: short stacking energy: -223.140 Base-Backbone interact. energy: -4.218 local terms energy: -240.572814 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -64.075 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: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -773.540690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.540690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.540690 (E_RNA) where: Base-Base interactions energy: -549.927 where: short stacking energy: -210.776 Base-Backbone interact. energy: -1.528 local terms energy: -222.085914 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -62.725 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: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -752.117403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.117403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.117403 (E_RNA) where: Base-Base interactions energy: -503.915 where: short stacking energy: -210.271 Base-Backbone interact. energy: 0.925 local terms energy: -249.127294 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -73.500 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -702.388028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.388028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.388028 (E_RNA) where: Base-Base interactions energy: -501.476 where: short stacking energy: -190.293 Base-Backbone interact. energy: -1.440 local terms energy: -199.472111 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -681.020430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.020430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.020430 (E_RNA) where: Base-Base interactions energy: -464.362 where: short stacking energy: -192.206 Base-Backbone interact. energy: 4.139 local terms energy: -220.797473 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -64.008 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -581.307661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.307661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.307661 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.168 local terms energy: -192.608636 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -578.151713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.151713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.151713 (E_RNA) where: Base-Base interactions energy: -371.023 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.652 local terms energy: -206.476147 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -51.321 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: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -371.282413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.282413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.282413 (E_RNA) where: Base-Base interactions energy: -208.918 where: short stacking energy: -106.106 Base-Backbone interact. energy: 0.490 local terms energy: -162.854408 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -193.517778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.517778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.517778 (E_RNA) where: Base-Base interactions energy: -65.261 where: short stacking energy: -58.715 Base-Backbone interact. energy: -0.738 local terms energy: -127.518902 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: 0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -188.503766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.503766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.503766 (E_RNA) where: Base-Base interactions energy: -57.312 where: short stacking energy: -52.521 Base-Backbone interact. energy: 0.305 local terms energy: -131.496424 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -22.175 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: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -826.910426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.910426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.910426 (E_RNA) where: Base-Base interactions energy: -576.555 where: short stacking energy: -217.225 Base-Backbone interact. energy: -1.657 local terms energy: -248.698639 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -64.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -770.414093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.414093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.414093 (E_RNA) where: Base-Base interactions energy: -540.374 where: short stacking energy: -214.660 Base-Backbone interact. energy: -2.754 local terms energy: -227.285517 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -56.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -759.990448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.990448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.990448 (E_RNA) where: Base-Base interactions energy: -514.651 where: short stacking energy: -234.912 Base-Backbone interact. energy: -0.198 local terms energy: -245.141121 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -70.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -717.624991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.624991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.624991 (E_RNA) where: Base-Base interactions energy: -479.297 where: short stacking energy: -204.634 Base-Backbone interact. energy: -1.049 local terms energy: -237.278673 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -654.777876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.777876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.777876 (E_RNA) where: Base-Base interactions energy: -456.045 where: short stacking energy: -161.191 Base-Backbone interact. energy: 2.736 local terms energy: -201.468773 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -41.162 tors. eta vs tors. theta energy: -41.489 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: 129 Temperature: 1.150000 Total energy: -570.703517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.703517 (E_RNA) where: Base-Base interactions energy: -376.108 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.374 local terms energy: -194.221473 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -576.363179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.363179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.363179 (E_RNA) where: Base-Base interactions energy: -378.342 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.878 local terms energy: -197.142726 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -50.197 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -370.583619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.583619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.583619 (E_RNA) where: Base-Base interactions energy: -206.248 where: short stacking energy: -111.326 Base-Backbone interact. energy: 0.264 local terms energy: -164.600353 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -203.326939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.326939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.326939 (E_RNA) where: Base-Base interactions energy: -77.740 where: short stacking energy: -54.345 Base-Backbone interact. energy: 1.060 local terms energy: -126.647351 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -21.935 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: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -188.533152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.533152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.533152 (E_RNA) where: Base-Base interactions energy: -72.181 where: short stacking energy: -55.854 Base-Backbone interact. energy: -0.735 local terms energy: -115.617071 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -818.546705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.546705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.546705 (E_RNA) where: Base-Base interactions energy: -576.790 where: short stacking energy: -219.187 Base-Backbone interact. energy: -0.467 local terms energy: -241.289589 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -58.885 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: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -804.089289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.089289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.089289 (E_RNA) where: Base-Base interactions energy: -562.937 where: short stacking energy: -213.170 Base-Backbone interact. energy: -1.006 local terms energy: -240.145780 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -61.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -740.914899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.914899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.914899 (E_RNA) where: Base-Base interactions energy: -503.451 where: short stacking energy: -219.375 Base-Backbone interact. energy: 2.127 local terms energy: -239.591451 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -63.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -750.149685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.149685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.149685 (E_RNA) where: Base-Base interactions energy: -513.621 where: short stacking energy: -229.867 Base-Backbone interact. energy: -1.852 local terms energy: -234.676284 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -72.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -656.990814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.990814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.990814 (E_RNA) where: Base-Base interactions energy: -457.752 where: short stacking energy: -191.863 Base-Backbone interact. energy: -3.635 local terms energy: -195.604081 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -549.027779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.027779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.027779 (E_RNA) where: Base-Base interactions energy: -356.106 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.236 local terms energy: -192.685581 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -523.053691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.053691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.053691 (E_RNA) where: Base-Base interactions energy: -344.027 where: short stacking energy: -159.709 Base-Backbone interact. energy: 0.358 local terms energy: -179.384614 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -46.360 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: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -329.730772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.730772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.730772 (E_RNA) where: Base-Base interactions energy: -167.179 where: short stacking energy: -96.603 Base-Backbone interact. energy: 0.391 local terms energy: -162.942261 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -240.703322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.703322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.703322 (E_RNA) where: Base-Base interactions energy: -111.259 where: short stacking energy: -77.092 Base-Backbone interact. energy: -0.665 local terms energy: -128.778939 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -5.538 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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -191.985777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.985777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.985777 (E_RNA) where: Base-Base interactions energy: -53.695 where: short stacking energy: -52.101 Base-Backbone interact. energy: 0.970 local terms energy: -139.261612 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -15.268 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: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -803.262879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.262879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.262879 (E_RNA) where: Base-Base interactions energy: -561.759 where: short stacking energy: -220.404 Base-Backbone interact. energy: -4.508 local terms energy: -236.995497 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -67.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -759.447487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.447487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.447487 (E_RNA) where: Base-Base interactions energy: -513.170 where: short stacking energy: -216.629 Base-Backbone interact. energy: -0.172 local terms energy: -246.105277 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -776.421234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.421234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.421234 (E_RNA) where: Base-Base interactions energy: -550.630 where: short stacking energy: -213.823 Base-Backbone interact. energy: -1.056 local terms energy: -224.734367 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -65.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -763.170017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.170017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.170017 (E_RNA) where: Base-Base interactions energy: -508.635 where: short stacking energy: -236.735 Base-Backbone interact. energy: -1.387 local terms energy: -253.148357 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -75.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -659.466085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.466085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.466085 (E_RNA) where: Base-Base interactions energy: -459.821 where: short stacking energy: -178.053 Base-Backbone interact. energy: -1.809 local terms energy: -197.835943 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -558.390370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.390370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.390370 (E_RNA) where: Base-Base interactions energy: -350.984 where: short stacking energy: -158.785 Base-Backbone interact. energy: -1.982 local terms energy: -205.424508 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -48.344 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: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -512.608559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.608559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.608559 (E_RNA) where: Base-Base interactions energy: -334.643 where: short stacking energy: -139.081 Base-Backbone interact. energy: -0.987 local terms energy: -176.978982 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -349.014693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.014693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.014693 (E_RNA) where: Base-Base interactions energy: -165.039 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.746 local terms energy: -183.228889 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -21.983 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: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -220.571467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.571467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.571467 (E_RNA) where: Base-Base interactions energy: -100.829 where: short stacking energy: -69.623 Base-Backbone interact. energy: -1.431 local terms energy: -118.311363 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: 0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -196.329219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.329219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.329219 (E_RNA) where: Base-Base interactions energy: -61.135 where: short stacking energy: -42.436 Base-Backbone interact. energy: -0.910 local terms energy: -134.284302 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.974 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: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -819.565207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.565207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.565207 (E_RNA) where: Base-Base interactions energy: -579.799 where: short stacking energy: -212.829 Base-Backbone interact. energy: -1.531 local terms energy: -238.235497 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -55.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -753.519879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.519879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.519879 (E_RNA) where: Base-Base interactions energy: -508.304 where: short stacking energy: -214.408 Base-Backbone interact. energy: -0.378 local terms energy: -244.837805 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -73.946 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -795.516666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.516666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.516666 (E_RNA) where: Base-Base interactions energy: -536.702 where: short stacking energy: -233.495 Base-Backbone interact. energy: -0.611 local terms energy: -258.203118 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -75.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -765.719252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.719252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.719252 (E_RNA) where: Base-Base interactions energy: -527.588 where: short stacking energy: -207.585 Base-Backbone interact. energy: -1.288 local terms energy: -236.843562 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -64.861 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: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -657.927187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.927187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.927187 (E_RNA) where: Base-Base interactions energy: -452.259 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.968 local terms energy: -204.699889 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -573.592995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.592995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.592995 (E_RNA) where: Base-Base interactions energy: -374.949 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.721 local terms energy: -197.922937 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -538.334951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.334951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.334951 (E_RNA) where: Base-Base interactions energy: -351.476 where: short stacking energy: -161.440 Base-Backbone interact. energy: -2.673 local terms energy: -184.186119 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -324.931421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.931421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.931421 (E_RNA) where: Base-Base interactions energy: -161.508 where: short stacking energy: -80.512 Base-Backbone interact. energy: -1.196 local terms energy: -162.226872 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -209.652193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.652193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.652193 (E_RNA) where: Base-Base interactions energy: -70.834 where: short stacking energy: -60.904 Base-Backbone interact. energy: -1.268 local terms energy: -137.549823 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -228.223721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.223721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.223721 (E_RNA) where: Base-Base interactions energy: -79.519 where: short stacking energy: -41.970 Base-Backbone interact. energy: -0.050 local terms energy: -148.654638 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: 0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -820.398229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.398229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.398229 (E_RNA) where: Base-Base interactions energy: -570.190 where: short stacking energy: -222.825 Base-Backbone interact. energy: -1.280 local terms energy: -248.927560 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -63.072 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -777.593431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.593431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.593431 (E_RNA) where: Base-Base interactions energy: -526.561 where: short stacking energy: -235.249 Base-Backbone interact. energy: -1.280 local terms energy: -249.752204 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -72.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -745.141422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.141422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.141422 (E_RNA) where: Base-Base interactions energy: -515.387 where: short stacking energy: -226.248 Base-Backbone interact. energy: -1.248 local terms energy: -228.506976 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -63.793 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: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -750.874600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.874600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.874600 (E_RNA) where: Base-Base interactions energy: -530.576 where: short stacking energy: -210.519 Base-Backbone interact. energy: -2.222 local terms energy: -218.075894 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -669.278572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.278572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.278572 (E_RNA) where: Base-Base interactions energy: -468.331 where: short stacking energy: -170.451 Base-Backbone interact. energy: -1.931 local terms energy: -199.017087 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -587.788654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.788654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.788654 (E_RNA) where: Base-Base interactions energy: -382.015 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.800 local terms energy: -204.974008 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -523.428346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.428346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.428346 (E_RNA) where: Base-Base interactions energy: -339.282 where: short stacking energy: -143.767 Base-Backbone interact. energy: -1.466 local terms energy: -182.680289 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -367.474765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.474765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.474765 (E_RNA) where: Base-Base interactions energy: -199.998 where: short stacking energy: -95.306 Base-Backbone interact. energy: -2.750 local terms energy: -164.727655 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -20.719 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: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -197.038226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.038226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.038226 (E_RNA) where: Base-Base interactions energy: -57.547 where: short stacking energy: -46.611 Base-Backbone interact. energy: -0.354 local terms energy: -139.137765 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: 13.541 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: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -193.246240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.246240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.246240 (E_RNA) where: Base-Base interactions energy: -61.024 where: short stacking energy: -37.581 Base-Backbone interact. energy: -1.409 local terms energy: -130.813359 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: 8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -832.888022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.888022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.888022 (E_RNA) where: Base-Base interactions energy: -574.349 where: short stacking energy: -240.499 Base-Backbone interact. energy: -1.459 local terms energy: -257.080063 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -69.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -775.946301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.946301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.946301 (E_RNA) where: Base-Base interactions energy: -524.863 where: short stacking energy: -220.921 Base-Backbone interact. energy: -0.774 local terms energy: -250.309044 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -70.440 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: 134 Temperature: 1.000000 Total energy: -757.756048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.756048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.756048 (E_RNA) where: Base-Base interactions energy: -521.864 where: short stacking energy: -223.817 Base-Backbone interact. energy: -1.186 local terms energy: -234.706665 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -65.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -737.467724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.467724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.467724 (E_RNA) where: Base-Base interactions energy: -511.689 where: short stacking energy: -198.226 Base-Backbone interact. energy: -1.798 local terms energy: -223.980520 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -54.480 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -664.022638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.022638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.022638 (E_RNA) where: Base-Base interactions energy: -468.057 where: short stacking energy: -171.833 Base-Backbone interact. energy: -1.721 local terms energy: -194.245032 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -582.968229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.968229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.968229 (E_RNA) where: Base-Base interactions energy: -362.369 where: short stacking energy: -172.945 Base-Backbone interact. energy: -1.137 local terms energy: -219.463006 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -51.791 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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -507.934702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.934702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.934702 (E_RNA) where: Base-Base interactions energy: -330.046 where: short stacking energy: -141.939 Base-Backbone interact. energy: 0.837 local terms energy: -178.726526 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -382.399378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.399378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.399378 (E_RNA) where: Base-Base interactions energy: -218.770 where: short stacking energy: -98.867 Base-Backbone interact. energy: -1.056 local terms energy: -162.572931 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -193.609243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.609243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.609243 (E_RNA) where: Base-Base interactions energy: -78.353 where: short stacking energy: -51.627 Base-Backbone interact. energy: 0.031 local terms energy: -115.287070 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: 5.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -254.727185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.727185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.727185 (E_RNA) where: Base-Base interactions energy: -120.525 where: short stacking energy: -58.426 Base-Backbone interact. energy: -0.924 local terms energy: -133.278235 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: 1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -845.301025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.301025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.301025 (E_RNA) where: Base-Base interactions energy: -580.421 where: short stacking energy: -232.299 Base-Backbone interact. energy: 0.965 local terms energy: -265.845445 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -67.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -779.836701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.836701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.836701 (E_RNA) where: Base-Base interactions energy: -540.625 where: short stacking energy: -227.851 Base-Backbone interact. energy: -0.976 local terms energy: -238.236051 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -70.492 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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -754.938859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.938859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.938859 (E_RNA) where: Base-Base interactions energy: -520.097 where: short stacking energy: -219.019 Base-Backbone interact. energy: -0.701 local terms energy: -234.140760 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -66.312 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: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -726.857585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.857585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.857585 (E_RNA) where: Base-Base interactions energy: -509.232 where: short stacking energy: -195.559 Base-Backbone interact. energy: -1.089 local terms energy: -216.536261 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -62.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -661.879925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.879925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.879925 (E_RNA) where: Base-Base interactions energy: -464.894 where: short stacking energy: -177.218 Base-Backbone interact. energy: -1.535 local terms energy: -195.450767 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -539.332186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.332186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.332186 (E_RNA) where: Base-Base interactions energy: -339.274 where: short stacking energy: -150.375 Base-Backbone interact. energy: -1.782 local terms energy: -198.276431 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -592.004253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.004253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.004253 (E_RNA) where: Base-Base interactions energy: -398.971 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.416 local terms energy: -192.617910 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -45.662 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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -413.129330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.129330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.129330 (E_RNA) where: Base-Base interactions energy: -244.046 where: short stacking energy: -109.465 Base-Backbone interact. energy: 0.019 local terms energy: -169.102254 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -222.351789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.351789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.351789 (E_RNA) where: Base-Base interactions energy: -80.398 where: short stacking energy: -56.022 Base-Backbone interact. energy: 0.513 local terms energy: -142.466921 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -18.150 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: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -307.030651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.030651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.030651 (E_RNA) where: Base-Base interactions energy: -177.519 where: short stacking energy: -98.748 Base-Backbone interact. energy: -0.459 local terms energy: -129.053231 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -4.516 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: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -836.884905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.884905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.884905 (E_RNA) where: Base-Base interactions energy: -588.130 where: short stacking energy: -229.576 Base-Backbone interact. energy: -1.252 local terms energy: -247.502485 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -68.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -764.423140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.423140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.423140 (E_RNA) where: Base-Base interactions energy: -521.256 where: short stacking energy: -224.627 Base-Backbone interact. energy: -0.619 local terms energy: -242.548213 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -69.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -743.558918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.558918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.558918 (E_RNA) where: Base-Base interactions energy: -513.172 where: short stacking energy: -205.803 Base-Backbone interact. energy: -0.351 local terms energy: -230.035551 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -59.147 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: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -737.082043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.082043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.082043 (E_RNA) where: Base-Base interactions energy: -494.263 where: short stacking energy: -224.090 Base-Backbone interact. energy: -0.544 local terms energy: -242.274882 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -73.809 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: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -660.076586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.076586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.076586 (E_RNA) where: Base-Base interactions energy: -463.900 where: short stacking energy: -182.955 Base-Backbone interact. energy: -1.094 local terms energy: -195.082121 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -42.914 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: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -533.903252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.903252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.903252 (E_RNA) where: Base-Base interactions energy: -333.688 where: short stacking energy: -146.939 Base-Backbone interact. energy: -0.583 local terms energy: -199.631987 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -44.402 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: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -554.793747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.793747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.793747 (E_RNA) where: Base-Base interactions energy: -365.508 where: short stacking energy: -176.729 Base-Backbone interact. energy: -1.150 local terms energy: -188.135388 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -372.110430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.110430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.110430 (E_RNA) where: Base-Base interactions energy: -194.117 where: short stacking energy: -95.464 Base-Backbone interact. energy: -1.880 local terms energy: -176.113870 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -22.494 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: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -373.880641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.880641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.880641 (E_RNA) where: Base-Base interactions energy: -226.243 where: short stacking energy: -96.971 Base-Backbone interact. energy: -0.777 local terms energy: -146.860994 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -181.622281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.622281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.622281 (E_RNA) where: Base-Base interactions energy: -53.687 where: short stacking energy: -47.375 Base-Backbone interact. energy: -0.222 local terms energy: -127.713266 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: 9.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -844.687510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.687510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.687510 (E_RNA) where: Base-Base interactions energy: -587.807 where: short stacking energy: -242.055 Base-Backbone interact. energy: 0.014 local terms energy: -256.895253 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -70.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -772.410885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.410885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.410885 (E_RNA) where: Base-Base interactions energy: -533.057 where: short stacking energy: -226.289 Base-Backbone interact. energy: -0.760 local terms energy: -238.593642 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -64.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -765.755842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.755842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.755842 (E_RNA) where: Base-Base interactions energy: -526.482 where: short stacking energy: -205.698 Base-Backbone interact. energy: -0.500 local terms energy: -238.773232 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -64.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -739.097177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.097177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.097177 (E_RNA) where: Base-Base interactions energy: -521.589 where: short stacking energy: -206.756 Base-Backbone interact. energy: -1.260 local terms energy: -216.248412 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -64.578 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: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -661.174739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.174739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.174739 (E_RNA) where: Base-Base interactions energy: -455.572 where: short stacking energy: -180.317 Base-Backbone interact. energy: -0.957 local terms energy: -204.646339 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -560.678334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.678334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.678334 (E_RNA) where: Base-Base interactions energy: -352.191 where: short stacking energy: -175.008 Base-Backbone interact. energy: -0.823 local terms energy: -207.664734 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -50.380 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: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -508.449463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.449463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.449463 (E_RNA) where: Base-Base interactions energy: -314.502 where: short stacking energy: -131.578 Base-Backbone interact. energy: -1.446 local terms energy: -192.501576 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -36.358 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: 137 Temperature: 1.250000 Total energy: -406.538945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.538945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.538945 (E_RNA) where: Base-Base interactions energy: -255.599 where: short stacking energy: -119.132 Base-Backbone interact. energy: 0.017 local terms energy: -150.956850 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -350.704285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.704285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.704285 (E_RNA) where: Base-Base interactions energy: -188.710 where: short stacking energy: -104.009 Base-Backbone interact. energy: -0.444 local terms energy: -161.550251 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -207.427510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.427510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.427510 (E_RNA) where: Base-Base interactions energy: -79.428 where: short stacking energy: -71.029 Base-Backbone interact. energy: 2.581 local terms energy: -130.580282 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: 5.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -831.651975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.651975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.651975 (E_RNA) where: Base-Base interactions energy: -581.697 where: short stacking energy: -235.719 Base-Backbone interact. energy: 0.805 local terms energy: -250.759278 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -70.550 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -761.080455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.080455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.080455 (E_RNA) where: Base-Base interactions energy: -531.410 where: short stacking energy: -213.204 Base-Backbone interact. energy: -0.500 local terms energy: -229.171063 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -61.198 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: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -757.978182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.978182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.978182 (E_RNA) where: Base-Base interactions energy: -529.114 where: short stacking energy: -206.992 Base-Backbone interact. energy: 1.451 local terms energy: -230.315033 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -64.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -724.577339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.577339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.577339 (E_RNA) where: Base-Base interactions energy: -498.735 where: short stacking energy: -219.624 Base-Backbone interact. energy: 0.910 local terms energy: -226.752179 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -65.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -675.488056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.488056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.488056 (E_RNA) where: Base-Base interactions energy: -473.349 where: short stacking energy: -191.703 Base-Backbone interact. energy: 0.020 local terms energy: -202.159813 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -599.325602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.325602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.325602 (E_RNA) where: Base-Base interactions energy: -389.973 where: short stacking energy: -167.675 Base-Backbone interact. energy: -3.469 local terms energy: -205.883032 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -490.085005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.085005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.085005 (E_RNA) where: Base-Base interactions energy: -309.106 where: short stacking energy: -135.691 Base-Backbone interact. energy: -0.284 local terms energy: -180.695133 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -33.795 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: 138 Temperature: 1.250000 Total energy: -431.596411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.596411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.596411 (E_RNA) where: Base-Base interactions energy: -276.898 where: short stacking energy: -129.279 Base-Backbone interact. energy: -0.076 local terms energy: -154.622757 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -367.477157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.477157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.477157 (E_RNA) where: Base-Base interactions energy: -211.415 where: short stacking energy: -108.329 Base-Backbone interact. energy: 4.539 local terms energy: -160.601924 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -177.930903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.930903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.930903 (E_RNA) where: Base-Base interactions energy: -65.121 where: short stacking energy: -50.996 Base-Backbone interact. energy: 2.462 local terms energy: -115.271818 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: 4.265 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: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -851.445595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.445595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.445595 (E_RNA) where: Base-Base interactions energy: -587.309 where: short stacking energy: -228.342 Base-Backbone interact. energy: -0.513 local terms energy: -263.623506 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -69.439 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: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -771.955308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.955308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.955308 (E_RNA) where: Base-Base interactions energy: -532.562 where: short stacking energy: -203.612 Base-Backbone interact. energy: -1.004 local terms energy: -238.388450 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -62.539 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: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -739.677579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.677579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.677579 (E_RNA) where: Base-Base interactions energy: -507.567 where: short stacking energy: -210.219 Base-Backbone interact. energy: 0.751 local terms energy: -232.861911 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -725.898103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.898103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.898103 (E_RNA) where: Base-Base interactions energy: -493.532 where: short stacking energy: -214.160 Base-Backbone interact. energy: -0.775 local terms energy: -231.590788 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -72.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -660.204994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.204994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.204994 (E_RNA) where: Base-Base interactions energy: -465.006 where: short stacking energy: -188.143 Base-Backbone interact. energy: -1.378 local terms energy: -193.821433 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -601.606332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.606332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.606332 (E_RNA) where: Base-Base interactions energy: -394.148 where: short stacking energy: -183.167 Base-Backbone interact. energy: -0.912 local terms energy: -206.546061 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -56.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -507.822583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.822583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.822583 (E_RNA) where: Base-Base interactions energy: -343.308 where: short stacking energy: -151.726 Base-Backbone interact. energy: 0.720 local terms energy: -165.234279 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -431.858173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.858173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.858173 (E_RNA) where: Base-Base interactions energy: -271.350 where: short stacking energy: -121.297 Base-Backbone interact. energy: 5.568 local terms energy: -166.075695 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -17.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -337.432422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.432422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.432422 (E_RNA) where: Base-Base interactions energy: -182.196 where: short stacking energy: -82.858 Base-Backbone interact. energy: 2.245 local terms energy: -157.481049 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -202.659776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.659776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.659776 (E_RNA) where: Base-Base interactions energy: -75.632 where: short stacking energy: -53.623 Base-Backbone interact. energy: -0.744 local terms energy: -126.283159 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -21.303 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: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -844.103406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.103406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.103406 (E_RNA) where: Base-Base interactions energy: -578.923 where: short stacking energy: -233.038 Base-Backbone interact. energy: -0.340 local terms energy: -264.840488 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -70.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -770.631788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.631788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.631788 (E_RNA) where: Base-Base interactions energy: -531.933 where: short stacking energy: -201.245 Base-Backbone interact. energy: -0.593 local terms energy: -238.105843 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -741.815577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.815577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.815577 (E_RNA) where: Base-Base interactions energy: -501.427 where: short stacking energy: -216.931 Base-Backbone interact. energy: 3.791 local terms energy: -244.178808 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -732.841004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.841004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.841004 (E_RNA) where: Base-Base interactions energy: -500.907 where: short stacking energy: -214.414 Base-Backbone interact. energy: -0.418 local terms energy: -231.515056 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -67.722 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: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -663.491981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.491981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.491981 (E_RNA) where: Base-Base interactions energy: -464.211 where: short stacking energy: -184.161 Base-Backbone interact. energy: -2.433 local terms energy: -196.848589 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -548.824245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.824245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.824245 (E_RNA) where: Base-Base interactions energy: -352.778 where: short stacking energy: -152.831 Base-Backbone interact. energy: -1.070 local terms energy: -194.975827 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -495.835621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.835621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.835621 (E_RNA) where: Base-Base interactions energy: -312.716 where: short stacking energy: -134.647 Base-Backbone interact. energy: -0.388 local terms energy: -182.731908 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -468.732792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.732792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.732792 (E_RNA) where: Base-Base interactions energy: -295.688 where: short stacking energy: -130.828 Base-Backbone interact. energy: -1.381 local terms energy: -171.663739 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -27.044 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: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -347.822355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.822355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.822355 (E_RNA) where: Base-Base interactions energy: -194.914 where: short stacking energy: -100.716 Base-Backbone interact. energy: 0.564 local terms energy: -153.472071 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -16.625 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -249.875226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.875226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.875226 (E_RNA) where: Base-Base interactions energy: -121.583 where: short stacking energy: -79.168 Base-Backbone interact. energy: -1.110 local terms energy: -127.182210 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -829.873752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.873752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.873752 (E_RNA) where: Base-Base interactions energy: -581.808 where: short stacking energy: -234.964 Base-Backbone interact. energy: -1.523 local terms energy: -246.542751 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -66.988 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: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -769.313169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.313169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.313169 (E_RNA) where: Base-Base interactions energy: -536.080 where: short stacking energy: -215.772 Base-Backbone interact. energy: -0.930 local terms energy: -232.302973 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -66.303 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: 141 Temperature: 1.000000 Total energy: -730.837388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.837388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.837388 (E_RNA) where: Base-Base interactions energy: -485.907 where: short stacking energy: -218.557 Base-Backbone interact. energy: -0.519 local terms energy: -244.410997 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -744.254516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.254516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.254516 (E_RNA) where: Base-Base interactions energy: -509.173 where: short stacking energy: -223.445 Base-Backbone interact. energy: -0.315 local terms energy: -234.766478 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -68.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -633.756174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.756174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.756174 (E_RNA) where: Base-Base interactions energy: -433.945 where: short stacking energy: -158.556 Base-Backbone interact. energy: -2.381 local terms energy: -197.430034 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -44.938 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: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -557.637917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.637917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.637917 (E_RNA) where: Base-Base interactions energy: -379.216 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.808 local terms energy: -177.614094 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -500.942905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.942905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.942905 (E_RNA) where: Base-Base interactions energy: -334.485 where: short stacking energy: -140.504 Base-Backbone interact. energy: -1.658 local terms energy: -164.799507 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -29.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -508.857550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.857550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.857550 (E_RNA) where: Base-Base interactions energy: -326.344 where: short stacking energy: -132.856 Base-Backbone interact. energy: -0.400 local terms energy: -182.114015 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -317.353265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.353265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.353265 (E_RNA) where: Base-Base interactions energy: -165.191 where: short stacking energy: -93.775 Base-Backbone interact. energy: 0.231 local terms energy: -152.393668 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -14.259 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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -216.370621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.370621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.370621 (E_RNA) where: Base-Base interactions energy: -83.851 where: short stacking energy: -65.952 Base-Backbone interact. energy: -0.218 local terms energy: -132.302511 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: 0.365 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: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -821.093507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.093507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.093507 (E_RNA) where: Base-Base interactions energy: -571.144 where: short stacking energy: -233.012 Base-Backbone interact. energy: -1.932 local terms energy: -248.017632 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -63.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -756.164467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.164467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.164467 (E_RNA) where: Base-Base interactions energy: -520.957 where: short stacking energy: -222.841 Base-Backbone interact. energy: -0.377 local terms energy: -234.830224 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -70.629 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: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -748.004878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.004878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.004878 (E_RNA) where: Base-Base interactions energy: -515.167 where: short stacking energy: -223.141 Base-Backbone interact. energy: -0.507 local terms energy: -232.330634 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -71.510 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: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -716.318973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.318973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.318973 (E_RNA) where: Base-Base interactions energy: -500.791 where: short stacking energy: -210.916 Base-Backbone interact. energy: -0.373 local terms energy: -215.155341 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -63.762 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: 142 Temperature: 1.100000 Total energy: -648.722696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.722696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.722696 (E_RNA) where: Base-Base interactions energy: -455.109 where: short stacking energy: -180.476 Base-Backbone interact. energy: -0.113 local terms energy: -193.500452 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -576.239484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.239484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.239484 (E_RNA) where: Base-Base interactions energy: -384.786 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.295 local terms energy: -191.159005 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -551.531158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.531158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.531158 (E_RNA) where: Base-Base interactions energy: -364.827 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.269 local terms energy: -186.435213 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -35.483 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: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -430.912301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.912301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.912301 (E_RNA) where: Base-Base interactions energy: -257.644 where: short stacking energy: -109.717 Base-Backbone interact. energy: -0.414 local terms energy: -172.854268 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -290.924592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.924592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.924592 (E_RNA) where: Base-Base interactions energy: -154.408 where: short stacking energy: -78.657 Base-Backbone interact. energy: -1.609 local terms energy: -134.907956 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -208.890169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.890169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.890169 (E_RNA) where: Base-Base interactions energy: -80.954 where: short stacking energy: -65.756 Base-Backbone interact. energy: -2.029 local terms energy: -125.906634 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -827.635106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.635106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.635106 (E_RNA) where: Base-Base interactions energy: -592.005 where: short stacking energy: -232.592 Base-Backbone interact. energy: 0.214 local terms energy: -235.844237 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -64.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -766.978684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.978684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.978684 (E_RNA) where: Base-Base interactions energy: -522.444 where: short stacking energy: -224.372 Base-Backbone interact. energy: -1.318 local terms energy: -243.216793 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -63.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -739.147192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.147192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.147192 (E_RNA) where: Base-Base interactions energy: -502.757 where: short stacking energy: -208.034 Base-Backbone interact. energy: -0.781 local terms energy: -235.608548 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -57.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -724.755451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.755451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.755451 (E_RNA) where: Base-Base interactions energy: -517.735 where: short stacking energy: -222.274 Base-Backbone interact. energy: -0.852 local terms energy: -206.168970 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -64.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -653.009829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.009829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.009829 (E_RNA) where: Base-Base interactions energy: -446.058 where: short stacking energy: -191.886 Base-Backbone interact. energy: 0.511 local terms energy: -207.462363 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -573.806010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.806010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.806010 (E_RNA) where: Base-Base interactions energy: -382.139 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.258 local terms energy: -191.408516 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -565.236868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.236868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.236868 (E_RNA) where: Base-Base interactions energy: -354.814 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.767 local terms energy: -209.655765 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -47.607 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: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -384.018362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.018362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.018362 (E_RNA) where: Base-Base interactions energy: -224.482 where: short stacking energy: -111.993 Base-Backbone interact. energy: 0.112 local terms energy: -159.648856 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -17.977 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: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -319.966230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.966230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.966230 (E_RNA) where: Base-Base interactions energy: -165.673 where: short stacking energy: -100.646 Base-Backbone interact. energy: -0.611 local terms energy: -153.682118 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -16.236 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: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -199.780632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.780632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.780632 (E_RNA) where: Base-Base interactions energy: -71.714 where: short stacking energy: -65.785 Base-Backbone interact. energy: 0.856 local terms energy: -128.922688 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -8.494 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: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -817.782571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.782571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.782571 (E_RNA) where: Base-Base interactions energy: -571.838 where: short stacking energy: -226.039 Base-Backbone interact. energy: 0.613 local terms energy: -246.557310 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -62.678 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: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -772.413957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.413957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.413957 (E_RNA) where: Base-Base interactions energy: -512.521 where: short stacking energy: -223.668 Base-Backbone interact. energy: 0.996 local terms energy: -260.888816 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -726.353647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.353647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.353647 (E_RNA) where: Base-Base interactions energy: -497.116 where: short stacking energy: -207.981 Base-Backbone interact. energy: -2.131 local terms energy: -227.106379 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -56.188 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: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -709.638852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.638852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.638852 (E_RNA) where: Base-Base interactions energy: -488.157 where: short stacking energy: -204.807 Base-Backbone interact. energy: -1.880 local terms energy: -219.602025 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -57.703 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: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -670.608247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.608247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.608247 (E_RNA) where: Base-Base interactions energy: -462.799 where: short stacking energy: -187.025 Base-Backbone interact. energy: -1.296 local terms energy: -206.513663 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -589.681154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.681154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.681154 (E_RNA) where: Base-Base interactions energy: -391.212 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.704 local terms energy: -197.765312 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -41.768 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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -596.095858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.095858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.095858 (E_RNA) where: Base-Base interactions energy: -404.183 where: short stacking energy: -175.320 Base-Backbone interact. energy: -0.494 local terms energy: -191.418160 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -368.687490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.687490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.687490 (E_RNA) where: Base-Base interactions energy: -204.537 where: short stacking energy: -100.245 Base-Backbone interact. energy: -1.115 local terms energy: -163.035409 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -13.955 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: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -310.237783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.237783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.237783 (E_RNA) where: Base-Base interactions energy: -173.401 where: short stacking energy: -97.731 Base-Backbone interact. energy: -0.561 local terms energy: -136.275388 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -15.780 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: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -193.488800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.488800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.488800 (E_RNA) where: Base-Base interactions energy: -62.791 where: short stacking energy: -60.844 Base-Backbone interact. energy: -0.239 local terms energy: -130.458703 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: 1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -834.123879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.123879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.123879 (E_RNA) where: Base-Base interactions energy: -576.901 where: short stacking energy: -231.301 Base-Backbone interact. energy: -1.314 local terms energy: -255.908420 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -66.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -760.241952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.241952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.241952 (E_RNA) where: Base-Base interactions energy: -521.994 where: short stacking energy: -230.648 Base-Backbone interact. energy: -0.281 local terms energy: -237.966995 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -76.323 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -721.933553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.933553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.933553 (E_RNA) where: Base-Base interactions energy: -490.268 where: short stacking energy: -208.059 Base-Backbone interact. energy: -0.428 local terms energy: -231.236842 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -64.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -701.270127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.270127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.270127 (E_RNA) where: Base-Base interactions energy: -482.269 where: short stacking energy: -193.270 Base-Backbone interact. energy: -0.997 local terms energy: -218.003750 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -627.842509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.842509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.842509 (E_RNA) where: Base-Base interactions energy: -448.137 where: short stacking energy: -173.528 Base-Backbone interact. energy: -2.074 local terms energy: -177.631884 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -587.533291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.533291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.533291 (E_RNA) where: Base-Base interactions energy: -382.224 where: short stacking energy: -172.584 Base-Backbone interact. energy: -1.560 local terms energy: -203.749165 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -581.143297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.143297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.143297 (E_RNA) where: Base-Base interactions energy: -402.142 where: short stacking energy: -170.459 Base-Backbone interact. energy: -1.475 local terms energy: -177.527067 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -343.327441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.327441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.327441 (E_RNA) where: Base-Base interactions energy: -177.012 where: short stacking energy: -90.163 Base-Backbone interact. energy: 0.575 local terms energy: -166.890454 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -14.481 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: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -340.472402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.472402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.472402 (E_RNA) where: Base-Base interactions energy: -185.627 where: short stacking energy: -98.031 Base-Backbone interact. energy: -0.611 local terms energy: -154.234602 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -213.921232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.921232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.921232 (E_RNA) where: Base-Base interactions energy: -76.046 where: short stacking energy: -61.972 Base-Backbone interact. energy: -0.521 local terms energy: -137.354661 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -14.371 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: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -842.548904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.548904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.548904 (E_RNA) where: Base-Base interactions energy: -604.469 where: short stacking energy: -243.858 Base-Backbone interact. energy: -0.485 local terms energy: -237.594472 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -66.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -769.792106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.792106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.792106 (E_RNA) where: Base-Base interactions energy: -524.960 where: short stacking energy: -226.045 Base-Backbone interact. energy: -1.281 local terms energy: -243.551243 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -74.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -722.927780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.927780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.927780 (E_RNA) where: Base-Base interactions energy: -492.885 where: short stacking energy: -209.574 Base-Backbone interact. energy: -0.980 local terms energy: -229.062078 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -698.896673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.896673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.896673 (E_RNA) where: Base-Base interactions energy: -477.660 where: short stacking energy: -206.658 Base-Backbone interact. energy: -0.075 local terms energy: -221.161246 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -54.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -637.855552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.855552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.855552 (E_RNA) where: Base-Base interactions energy: -443.533 where: short stacking energy: -173.082 Base-Backbone interact. energy: -0.907 local terms energy: -193.415848 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -617.331908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.331908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.331908 (E_RNA) where: Base-Base interactions energy: -400.805 where: short stacking energy: -196.816 Base-Backbone interact. energy: -1.110 local terms energy: -215.416658 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -584.546288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.546288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.546288 (E_RNA) where: Base-Base interactions energy: -403.233 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.862 local terms energy: -180.451910 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -403.641610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.641610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.641610 (E_RNA) where: Base-Base interactions energy: -218.374 where: short stacking energy: -108.564 Base-Backbone interact. energy: -2.019 local terms energy: -183.248734 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -365.451330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.451330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.451330 (E_RNA) where: Base-Base interactions energy: -201.480 where: short stacking energy: -98.285 Base-Backbone interact. energy: -0.487 local terms energy: -163.484142 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -181.178490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.178490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.178490 (E_RNA) where: Base-Base interactions energy: -52.718 where: short stacking energy: -37.175 Base-Backbone interact. energy: -0.793 local terms energy: -127.667707 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: 10.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -852.124496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.124496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.124496 (E_RNA) where: Base-Base interactions energy: -600.707 where: short stacking energy: -251.441 Base-Backbone interact. energy: -2.549 local terms energy: -248.868498 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -67.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -786.937046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.937046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.937046 (E_RNA) where: Base-Base interactions energy: -536.145 where: short stacking energy: -226.528 Base-Backbone interact. energy: -1.330 local terms energy: -249.462508 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -72.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -746.343853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.343853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.343853 (E_RNA) where: Base-Base interactions energy: -504.354 where: short stacking energy: -223.130 Base-Backbone interact. energy: -0.251 local terms energy: -241.738754 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -676.693003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.693003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.693003 (E_RNA) where: Base-Base interactions energy: -456.477 where: short stacking energy: -193.172 Base-Backbone interact. energy: -2.957 local terms energy: -217.259220 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -663.693755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.693755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.693755 (E_RNA) where: Base-Base interactions energy: -455.820 where: short stacking energy: -182.488 Base-Backbone interact. energy: -0.544 local terms energy: -207.329805 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -583.025773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.025773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.025773 (E_RNA) where: Base-Base interactions energy: -401.400 where: short stacking energy: -155.773 Base-Backbone interact. energy: 0.835 local terms energy: -182.460515 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -571.020720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.020720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.020720 (E_RNA) where: Base-Base interactions energy: -380.476 where: short stacking energy: -172.975 Base-Backbone interact. energy: -1.075 local terms energy: -189.469664 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -48.739 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: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -330.646851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.646851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.646851 (E_RNA) where: Base-Base interactions energy: -184.849 where: short stacking energy: -67.355 Base-Backbone interact. energy: -0.816 local terms energy: -144.982526 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -29.592 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: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -341.827869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.827869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.827869 (E_RNA) where: Base-Base interactions energy: -191.723 where: short stacking energy: -97.965 Base-Backbone interact. energy: -0.085 local terms energy: -150.020337 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -192.991311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.991311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.991311 (E_RNA) where: Base-Base interactions energy: -63.657 where: short stacking energy: -57.992 Base-Backbone interact. energy: 1.953 local terms energy: -131.286345 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.830 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -832.710857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.710857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.710857 (E_RNA) where: Base-Base interactions energy: -587.284 where: short stacking energy: -234.497 Base-Backbone interact. energy: -2.650 local terms energy: -242.776586 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -63.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -785.580536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.580536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.580536 (E_RNA) where: Base-Base interactions energy: -552.054 where: short stacking energy: -237.009 Base-Backbone interact. energy: -0.692 local terms energy: -232.834259 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -68.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -754.169840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.169840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.169840 (E_RNA) where: Base-Base interactions energy: -524.593 where: short stacking energy: -226.442 Base-Backbone interact. energy: -0.996 local terms energy: -228.580595 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -69.478 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: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -698.187886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.187886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.187886 (E_RNA) where: Base-Base interactions energy: -489.860 where: short stacking energy: -198.364 Base-Backbone interact. energy: 0.160 local terms energy: -208.487614 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -671.694713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.694713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.694713 (E_RNA) where: Base-Base interactions energy: -469.242 where: short stacking energy: -174.469 Base-Backbone interact. energy: -0.994 local terms energy: -201.459252 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -41.148 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: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -619.933754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.933754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.933754 (E_RNA) where: Base-Base interactions energy: -408.687 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.648 local terms energy: -210.599195 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -599.495949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.495949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.495949 (E_RNA) where: Base-Base interactions energy: -379.676 where: short stacking energy: -170.671 Base-Backbone interact. energy: 3.989 local terms energy: -223.808311 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -307.602967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.602967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.602967 (E_RNA) where: Base-Base interactions energy: -173.186 where: short stacking energy: -85.181 Base-Backbone interact. energy: 0.344 local terms energy: -134.761021 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -11.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -329.732416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.732416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.732416 (E_RNA) where: Base-Base interactions energy: -188.961 where: short stacking energy: -106.686 Base-Backbone interact. energy: 2.088 local terms energy: -142.859806 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -23.644 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: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -207.456960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.456960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.456960 (E_RNA) where: Base-Base interactions energy: -83.028 where: short stacking energy: -73.770 Base-Backbone interact. energy: -0.428 local terms energy: -124.001429 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: 1.422 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: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -838.489465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.489465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.489465 (E_RNA) where: Base-Base interactions energy: -595.196 where: short stacking energy: -235.125 Base-Backbone interact. energy: -0.897 local terms energy: -242.396457 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -66.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -780.830509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.830509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.830509 (E_RNA) where: Base-Base interactions energy: -536.568 where: short stacking energy: -221.960 Base-Backbone interact. energy: 0.002 local terms energy: -244.264781 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -742.219876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.219876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.219876 (E_RNA) where: Base-Base interactions energy: -507.996 where: short stacking energy: -221.216 Base-Backbone interact. energy: 0.316 local terms energy: -234.540029 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -67.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -702.994782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.994782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.994782 (E_RNA) where: Base-Base interactions energy: -492.849 where: short stacking energy: -200.469 Base-Backbone interact. energy: -0.981 local terms energy: -209.164535 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -674.018999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.018999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.018999 (E_RNA) where: Base-Base interactions energy: -461.508 where: short stacking energy: -187.159 Base-Backbone interact. energy: -1.220 local terms energy: -211.291000 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -614.294467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.294467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.294467 (E_RNA) where: Base-Base interactions energy: -414.601 where: short stacking energy: -183.646 Base-Backbone interact. energy: -0.178 local terms energy: -199.514973 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -54.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -589.813046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.813046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.813046 (E_RNA) where: Base-Base interactions energy: -402.322 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.520 local terms energy: -186.970990 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -330.014437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.014437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.014437 (E_RNA) where: Base-Base interactions energy: -176.337 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.153 local terms energy: -153.524023 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -19.243 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -298.900067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.900067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.900067 (E_RNA) where: Base-Base interactions energy: -152.777 where: short stacking energy: -89.538 Base-Backbone interact. energy: -0.966 local terms energy: -145.156596 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -16.906 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: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -201.017249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.017249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.017249 (E_RNA) where: Base-Base interactions energy: -68.815 where: short stacking energy: -60.763 Base-Backbone interact. energy: 2.252 local terms energy: -134.454851 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -821.308749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.308749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.308749 (E_RNA) where: Base-Base interactions energy: -571.566 where: short stacking energy: -218.824 Base-Backbone interact. energy: -2.815 local terms energy: -246.928168 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -64.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -775.349418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.349418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.349418 (E_RNA) where: Base-Base interactions energy: -514.113 where: short stacking energy: -221.956 Base-Backbone interact. energy: -0.804 local terms energy: -260.432407 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -70.347 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: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -747.767427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.767427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.767427 (E_RNA) where: Base-Base interactions energy: -521.996 where: short stacking energy: -236.413 Base-Backbone interact. energy: -1.018 local terms energy: -224.752682 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -67.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -702.288618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.288618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.288618 (E_RNA) where: Base-Base interactions energy: -469.052 where: short stacking energy: -199.093 Base-Backbone interact. energy: -2.491 local terms energy: -230.745565 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -65.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -675.667839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.667839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.667839 (E_RNA) where: Base-Base interactions energy: -479.857 where: short stacking energy: -187.180 Base-Backbone interact. energy: -0.251 local terms energy: -195.560388 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -612.875110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.875110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.875110 (E_RNA) where: Base-Base interactions energy: -424.504 where: short stacking energy: -191.982 Base-Backbone interact. energy: -0.256 local terms energy: -188.115144 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -565.729082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.729082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.729082 (E_RNA) where: Base-Base interactions energy: -373.162 where: short stacking energy: -167.304 Base-Backbone interact. energy: 0.916 local terms energy: -193.482690 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -329.945635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.945635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.945635 (E_RNA) where: Base-Base interactions energy: -174.075 where: short stacking energy: -79.493 Base-Backbone interact. energy: -1.105 local terms energy: -154.766309 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -4.151 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: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -289.067698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.067698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.067698 (E_RNA) where: Base-Base interactions energy: -148.983 where: short stacking energy: -96.431 Base-Backbone interact. energy: -0.153 local terms energy: -139.931653 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -10.422 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: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -194.006360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.006360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.006360 (E_RNA) where: Base-Base interactions energy: -66.256 where: short stacking energy: -63.326 Base-Backbone interact. energy: -0.336 local terms energy: -127.414690 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: 3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -836.024263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.024263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.024263 (E_RNA) where: Base-Base interactions energy: -587.907 where: short stacking energy: -221.974 Base-Backbone interact. energy: -0.849 local terms energy: -247.267824 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -62.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -780.720668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.720668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.720668 (E_RNA) where: Base-Base interactions energy: -541.631 where: short stacking energy: -214.176 Base-Backbone interact. energy: -0.679 local terms energy: -238.410511 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -67.044 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: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -744.635314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.635314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.635314 (E_RNA) where: Base-Base interactions energy: -503.100 where: short stacking energy: -223.150 Base-Backbone interact. energy: -0.038 local terms energy: -241.498030 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -709.347757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.347757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.347757 (E_RNA) where: Base-Base interactions energy: -503.072 where: short stacking energy: -199.353 Base-Backbone interact. energy: -0.600 local terms energy: -205.675919 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -653.171397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.171397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.171397 (E_RNA) where: Base-Base interactions energy: -465.063 where: short stacking energy: -170.599 Base-Backbone interact. energy: -1.975 local terms energy: -186.133421 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -42.510 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: 151 Temperature: 1.150000 Total energy: -617.507575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.507575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.507575 (E_RNA) where: Base-Base interactions energy: -426.691 where: short stacking energy: -176.884 Base-Backbone interact. energy: -1.772 local terms energy: -189.044414 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -37.395 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: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -584.553780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.553780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.553780 (E_RNA) where: Base-Base interactions energy: -386.402 where: short stacking energy: -184.366 Base-Backbone interact. energy: -0.971 local terms energy: -197.180863 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -328.603908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.603908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.603908 (E_RNA) where: Base-Base interactions energy: -167.868 where: short stacking energy: -85.108 Base-Backbone interact. energy: -1.009 local terms energy: -159.726576 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -18.814 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: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -306.596762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.596762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.596762 (E_RNA) where: Base-Base interactions energy: -156.160 where: short stacking energy: -78.727 Base-Backbone interact. energy: -0.856 local terms energy: -149.580694 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -7.478 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: 151 Temperature: 1.350000 Total energy: -204.070393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.070393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.070393 (E_RNA) where: Base-Base interactions energy: -80.077 where: short stacking energy: -63.381 Base-Backbone interact. energy: 0.795 local terms energy: -124.788307 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: 3.760 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: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -833.722124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.722124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.722124 (E_RNA) where: Base-Base interactions energy: -595.969 where: short stacking energy: -232.739 Base-Backbone interact. energy: 0.662 local terms energy: -238.415065 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -71.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -785.772867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.772867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.772867 (E_RNA) where: Base-Base interactions energy: -547.867 where: short stacking energy: -227.383 Base-Backbone interact. energy: -1.841 local terms energy: -236.065128 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -58.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -752.574009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.574009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.574009 (E_RNA) where: Base-Base interactions energy: -516.142 where: short stacking energy: -226.843 Base-Backbone interact. energy: -0.163 local terms energy: -236.269346 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -70.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -689.236012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.236012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.236012 (E_RNA) where: Base-Base interactions energy: -481.204 where: short stacking energy: -201.761 Base-Backbone interact. energy: -1.281 local terms energy: -206.750160 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -621.871905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.871905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.871905 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -163.980 Base-Backbone interact. energy: -1.706 local terms energy: -191.377262 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -590.650987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.650987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.650987 (E_RNA) where: Base-Base interactions energy: -380.248 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.473 local terms energy: -209.929608 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -613.524850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.524850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.524850 (E_RNA) where: Base-Base interactions energy: -400.296 where: short stacking energy: -178.772 Base-Backbone interact. energy: 0.276 local terms energy: -213.504958 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -347.067078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.067078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.067078 (E_RNA) where: Base-Base interactions energy: -187.791 where: short stacking energy: -99.833 Base-Backbone interact. energy: -0.065 local terms energy: -159.210992 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -11.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -324.971862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.971862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.971862 (E_RNA) where: Base-Base interactions energy: -192.884 where: short stacking energy: -80.737 Base-Backbone interact. energy: -1.265 local terms energy: -130.822291 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -206.800998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.800998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.800998 (E_RNA) where: Base-Base interactions energy: -65.114 where: short stacking energy: -65.114 Base-Backbone interact. energy: 6.751 local terms energy: -148.438108 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -7.863 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: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -838.563122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.563122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.563122 (E_RNA) where: Base-Base interactions energy: -599.485 where: short stacking energy: -240.044 Base-Backbone interact. energy: -0.175 local terms energy: -238.903221 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -67.098 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -767.916574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.916574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.916574 (E_RNA) where: Base-Base interactions energy: -517.100 where: short stacking energy: -242.812 Base-Backbone interact. energy: -1.066 local terms energy: -249.750761 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -70.374 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -748.193734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.193734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.193734 (E_RNA) where: Base-Base interactions energy: -520.471 where: short stacking energy: -223.282 Base-Backbone interact. energy: -1.635 local terms energy: -226.088034 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -65.451 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: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -696.183407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.183407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.183407 (E_RNA) where: Base-Base interactions energy: -478.300 where: short stacking energy: -202.591 Base-Backbone interact. energy: -1.169 local terms energy: -216.713835 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -607.087528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.087528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.087528 (E_RNA) where: Base-Base interactions energy: -437.386 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.916 local terms energy: -168.785846 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -25.422 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: 153 Temperature: 1.150000 Total energy: -636.422333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.422333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.422333 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -201.413 Base-Backbone interact. energy: -1.541 local terms energy: -202.315518 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -54.939 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: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -567.688734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.688734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.688734 (E_RNA) where: Base-Base interactions energy: -372.490 where: short stacking energy: -158.326 Base-Backbone interact. energy: -1.182 local terms energy: -194.016941 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -46.170 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: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -342.581767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.581767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.581767 (E_RNA) where: Base-Base interactions energy: -186.150 where: short stacking energy: -98.096 Base-Backbone interact. energy: 0.179 local terms energy: -156.610944 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -12.469 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: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -312.668423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.668423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.668423 (E_RNA) where: Base-Base interactions energy: -165.053 where: short stacking energy: -79.987 Base-Backbone interact. energy: -0.707 local terms energy: -146.908121 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -29.336 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: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -195.787494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.787494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.787494 (E_RNA) where: Base-Base interactions energy: -74.105 where: short stacking energy: -52.879 Base-Backbone interact. energy: -0.837 local terms energy: -120.845844 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -17.173 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: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -846.491107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.491107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.491107 (E_RNA) where: Base-Base interactions energy: -591.120 where: short stacking energy: -235.710 Base-Backbone interact. energy: -1.235 local terms energy: -254.135892 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -69.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -771.991639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.991639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.991639 (E_RNA) where: Base-Base interactions energy: -532.852 where: short stacking energy: -224.238 Base-Backbone interact. energy: -0.920 local terms energy: -238.219541 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -65.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -762.807704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.807704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.807704 (E_RNA) where: Base-Base interactions energy: -523.883 where: short stacking energy: -225.460 Base-Backbone interact. energy: -0.526 local terms energy: -238.398126 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -71.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -706.756820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.756820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.756820 (E_RNA) where: Base-Base interactions energy: -485.541 where: short stacking energy: -209.710 Base-Backbone interact. energy: -0.667 local terms energy: -220.548113 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -61.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -649.863027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.863027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.863027 (E_RNA) where: Base-Base interactions energy: -431.132 where: short stacking energy: -192.439 Base-Backbone interact. energy: 0.398 local terms energy: -219.129260 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -55.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -579.207166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.207166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.207166 (E_RNA) where: Base-Base interactions energy: -398.634 where: short stacking energy: -140.488 Base-Backbone interact. energy: 0.757 local terms energy: -181.330864 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -605.252647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.252647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.252647 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.779 local terms energy: -187.087316 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -370.779245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.779245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.779245 (E_RNA) where: Base-Base interactions energy: -218.422 where: short stacking energy: -104.973 Base-Backbone interact. energy: -0.831 local terms energy: -151.525852 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -15.920 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: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -320.969468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.969468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.969468 (E_RNA) where: Base-Base interactions energy: -168.335 where: short stacking energy: -83.092 Base-Backbone interact. energy: 0.841 local terms energy: -153.474846 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -198.577019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.577019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.577019 (E_RNA) where: Base-Base interactions energy: -61.200 where: short stacking energy: -55.620 Base-Backbone interact. energy: -0.278 local terms energy: -137.098411 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -27.773 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: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -846.398261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.398261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.398261 (E_RNA) where: Base-Base interactions energy: -590.727 where: short stacking energy: -226.521 Base-Backbone interact. energy: -0.715 local terms energy: -254.956482 where: bonds (distance) C4'-P energy: -54.600 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -66.112 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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -793.213999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.213999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.213999 (E_RNA) where: Base-Base interactions energy: -538.127 where: short stacking energy: -232.587 Base-Backbone interact. energy: -1.156 local terms energy: -253.931392 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -79.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -746.036731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.036731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.036731 (E_RNA) where: Base-Base interactions energy: -527.119 where: short stacking energy: -224.433 Base-Backbone interact. energy: -0.544 local terms energy: -218.374229 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -63.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -711.931851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.931851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.931851 (E_RNA) where: Base-Base interactions energy: -494.570 where: short stacking energy: -213.858 Base-Backbone interact. energy: -0.616 local terms energy: -216.746005 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -61.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -668.700183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.700183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.700183 (E_RNA) where: Base-Base interactions energy: -455.943 where: short stacking energy: -213.133 Base-Backbone interact. energy: 1.624 local terms energy: -214.381093 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -61.197 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: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -594.981390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.981390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.981390 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.728 local terms energy: -182.820649 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -575.874951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.874951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.874951 (E_RNA) where: Base-Base interactions energy: -408.912 where: short stacking energy: -151.789 Base-Backbone interact. energy: 1.219 local terms energy: -168.181978 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -374.150161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.150161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.150161 (E_RNA) where: Base-Base interactions energy: -215.682 where: short stacking energy: -121.254 Base-Backbone interact. energy: 2.537 local terms energy: -161.005515 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -22.803 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: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -277.412338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.412338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.412338 (E_RNA) where: Base-Base interactions energy: -121.927 where: short stacking energy: -77.932 Base-Backbone interact. energy: 1.676 local terms energy: -157.161764 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -183.649206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.649206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.649206 (E_RNA) where: Base-Base interactions energy: -59.656 where: short stacking energy: -58.113 Base-Backbone interact. energy: -0.298 local terms energy: -123.695738 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: 8.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -832.999324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.999324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.999324 (E_RNA) where: Base-Base interactions energy: -574.691 where: short stacking energy: -230.666 Base-Backbone interact. energy: -0.754 local terms energy: -257.554045 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -71.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -764.985853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.985853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.985853 (E_RNA) where: Base-Base interactions energy: -530.810 where: short stacking energy: -226.744 Base-Backbone interact. energy: -1.165 local terms energy: -233.010444 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -73.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -742.891138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.891138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.891138 (E_RNA) where: Base-Base interactions energy: -512.732 where: short stacking energy: -208.136 Base-Backbone interact. energy: -2.032 local terms energy: -228.127222 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -720.948481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.948481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.948481 (E_RNA) where: Base-Base interactions energy: -486.460 where: short stacking energy: -215.098 Base-Backbone interact. energy: -0.358 local terms energy: -234.130023 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -680.804541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.804541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.804541 (E_RNA) where: Base-Base interactions energy: -451.340 where: short stacking energy: -202.222 Base-Backbone interact. energy: -1.178 local terms energy: -228.286127 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -614.753532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.753532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.753532 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -165.768 Base-Backbone interact. energy: -1.105 local terms energy: -190.272422 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -596.665486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.665486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.665486 (E_RNA) where: Base-Base interactions energy: -411.454 where: short stacking energy: -151.452 Base-Backbone interact. energy: -2.278 local terms energy: -182.933111 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -371.534190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.534190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.534190 (E_RNA) where: Base-Base interactions energy: -212.056 where: short stacking energy: -111.603 Base-Backbone interact. energy: -1.115 local terms energy: -158.362794 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -12.912 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: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -261.129477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.129477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.129477 (E_RNA) where: Base-Base interactions energy: -130.347 where: short stacking energy: -71.902 Base-Backbone interact. energy: 1.831 local terms energy: -132.612757 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -21.942 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: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -238.350500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.350500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.350500 (E_RNA) where: Base-Base interactions energy: -111.225 where: short stacking energy: -57.242 Base-Backbone interact. energy: -0.454 local terms energy: -126.670852 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: 10.376 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: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -826.222348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.222348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.222348 (E_RNA) where: Base-Base interactions energy: -576.807 where: short stacking energy: -230.201 Base-Backbone interact. energy: -0.614 local terms energy: -248.801538 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -71.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -771.302034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.302034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.302034 (E_RNA) where: Base-Base interactions energy: -518.828 where: short stacking energy: -217.609 Base-Backbone interact. energy: -1.221 local terms energy: -251.252981 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -749.868069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.868069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.868069 (E_RNA) where: Base-Base interactions energy: -498.985 where: short stacking energy: -211.984 Base-Backbone interact. energy: -0.555 local terms energy: -250.328689 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -73.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -705.038027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.038027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.038027 (E_RNA) where: Base-Base interactions energy: -483.779 where: short stacking energy: -219.194 Base-Backbone interact. energy: -0.598 local terms energy: -220.661000 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -684.100758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.100758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.100758 (E_RNA) where: Base-Base interactions energy: -464.978 where: short stacking energy: -193.733 Base-Backbone interact. energy: -0.748 local terms energy: -218.374048 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -60.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -607.630887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.630887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.630887 (E_RNA) where: Base-Base interactions energy: -428.805 where: short stacking energy: -170.651 Base-Backbone interact. energy: -1.414 local terms energy: -177.412433 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -598.235814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.235814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.235814 (E_RNA) where: Base-Base interactions energy: -424.404 where: short stacking energy: -159.532 Base-Backbone interact. energy: 1.591 local terms energy: -175.422178 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -32.129 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: 157 Temperature: 1.250000 Total energy: -369.507364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.507364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.507364 (E_RNA) where: Base-Base interactions energy: -200.947 where: short stacking energy: -100.464 Base-Backbone interact. energy: 0.424 local terms energy: -168.984006 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -318.319038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.319038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.319038 (E_RNA) where: Base-Base interactions energy: -176.556 where: short stacking energy: -90.686 Base-Backbone interact. energy: 0.354 local terms energy: -142.116455 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -12.817 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: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -253.035144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.035144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.035144 (E_RNA) where: Base-Base interactions energy: -133.028 where: short stacking energy: -73.253 Base-Backbone interact. energy: -1.048 local terms energy: -118.958622 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -845.971998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.971998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.971998 (E_RNA) where: Base-Base interactions energy: -595.190 where: short stacking energy: -225.673 Base-Backbone interact. energy: -2.919 local terms energy: -247.863087 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -72.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -781.361408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.361408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.361408 (E_RNA) where: Base-Base interactions energy: -556.325 where: short stacking energy: -213.478 Base-Backbone interact. energy: -0.535 local terms energy: -224.501138 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -757.895020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.895020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.895020 (E_RNA) where: Base-Base interactions energy: -524.084 where: short stacking energy: -233.471 Base-Backbone interact. energy: -0.296 local terms energy: -233.514463 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -74.850 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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -676.356182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.356182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.356182 (E_RNA) where: Base-Base interactions energy: -459.820 where: short stacking energy: -199.730 Base-Backbone interact. energy: -0.802 local terms energy: -215.734390 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -58.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -673.020820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.020820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.020820 (E_RNA) where: Base-Base interactions energy: -455.434 where: short stacking energy: -194.551 Base-Backbone interact. energy: 1.326 local terms energy: -218.913265 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -635.856669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.856669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.856669 (E_RNA) where: Base-Base interactions energy: -413.076 where: short stacking energy: -179.849 Base-Backbone interact. energy: -0.155 local terms energy: -222.625336 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -610.839582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.839582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.839582 (E_RNA) where: Base-Base interactions energy: -447.805 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.488 local terms energy: -162.546205 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -26.235 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: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -366.788936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.788936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.788936 (E_RNA) where: Base-Base interactions energy: -202.342 where: short stacking energy: -108.834 Base-Backbone interact. energy: 2.241 local terms energy: -166.687540 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -365.063543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.063543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.063543 (E_RNA) where: Base-Base interactions energy: -197.777 where: short stacking energy: -90.274 Base-Backbone interact. energy: -1.498 local terms energy: -165.788872 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -17.303 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: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -195.651851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.651851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.651851 (E_RNA) where: Base-Base interactions energy: -93.542 where: short stacking energy: -84.360 Base-Backbone interact. energy: 5.488 local terms energy: -107.597535 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -847.848035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.848035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.848035 (E_RNA) where: Base-Base interactions energy: -579.194 where: short stacking energy: -236.169 Base-Backbone interact. energy: -2.146 local terms energy: -266.508043 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -71.463 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: 159 Temperature: 0.950000 Total energy: -778.082328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.082328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.082328 (E_RNA) where: Base-Base interactions energy: -539.136 where: short stacking energy: -207.294 Base-Backbone interact. energy: -1.134 local terms energy: -237.812092 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -63.295 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: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -770.971782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.971782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.971782 (E_RNA) where: Base-Base interactions energy: -534.663 where: short stacking energy: -213.570 Base-Backbone interact. energy: -1.381 local terms energy: -234.927679 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -66.361 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: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -656.466879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.466879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.466879 (E_RNA) where: Base-Base interactions energy: -440.564 where: short stacking energy: -177.931 Base-Backbone interact. energy: -1.029 local terms energy: -214.874297 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -48.516 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: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -704.953294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.953294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.953294 (E_RNA) where: Base-Base interactions energy: -468.270 where: short stacking energy: -210.705 Base-Backbone interact. energy: -0.807 local terms energy: -235.876736 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -61.729 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: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -623.493462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.493462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.493462 (E_RNA) where: Base-Base interactions energy: -445.345 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.576 local terms energy: -177.571878 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -602.837916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.837916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.837916 (E_RNA) where: Base-Base interactions energy: -404.185 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.565 local terms energy: -198.088071 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -363.094512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.094512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.094512 (E_RNA) where: Base-Base interactions energy: -189.422 where: short stacking energy: -92.705 Base-Backbone interact. energy: -1.332 local terms energy: -172.341079 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -337.596003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.596003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.596003 (E_RNA) where: Base-Base interactions energy: -182.809 where: short stacking energy: -91.961 Base-Backbone interact. energy: -0.824 local terms energy: -153.963078 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -191.783124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.783124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.783124 (E_RNA) where: Base-Base interactions energy: -63.093 where: short stacking energy: -56.926 Base-Backbone interact. energy: -0.977 local terms energy: -127.713031 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: 6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -845.796611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.796611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.796611 (E_RNA) where: Base-Base interactions energy: -580.702 where: short stacking energy: -237.145 Base-Backbone interact. energy: -1.496 local terms energy: -263.598453 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -75.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -771.310027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.310027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.310027 (E_RNA) where: Base-Base interactions energy: -528.570 where: short stacking energy: -226.431 Base-Backbone interact. energy: -0.855 local terms energy: -241.885297 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -63.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -786.878313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.878313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.878313 (E_RNA) where: Base-Base interactions energy: -542.941 where: short stacking energy: -227.246 Base-Backbone interact. energy: -2.049 local terms energy: -241.888013 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -75.599 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: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -691.123096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.123096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.123096 (E_RNA) where: Base-Base interactions energy: -473.411 where: short stacking energy: -198.915 Base-Backbone interact. energy: -1.482 local terms energy: -216.229960 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -58.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -686.275192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.275192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.275192 (E_RNA) where: Base-Base interactions energy: -475.996 where: short stacking energy: -207.075 Base-Backbone interact. energy: -0.093 local terms energy: -210.185847 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -618.326322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.326322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.326322 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -159.605 Base-Backbone interact. energy: -1.455 local terms energy: -194.824701 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -43.816 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: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -579.147507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.147507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.147507 (E_RNA) where: Base-Base interactions energy: -386.724 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.750 local terms energy: -191.673738 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -367.402917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.402917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.402917 (E_RNA) where: Base-Base interactions energy: -208.265 where: short stacking energy: -116.459 Base-Backbone interact. energy: 0.534 local terms energy: -159.671423 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -23.892 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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -306.235665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.235665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.235665 (E_RNA) where: Base-Base interactions energy: -163.601 where: short stacking energy: -85.473 Base-Backbone interact. energy: -0.200 local terms energy: -142.434342 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -14.431 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: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -202.383893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383893 (E_RNA) where: Base-Base interactions energy: -69.766 where: short stacking energy: -61.911 Base-Backbone interact. energy: -2.948 local terms energy: -129.670095 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: 9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -839.739911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.739911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.739911 (E_RNA) where: Base-Base interactions energy: -595.148 where: short stacking energy: -234.606 Base-Backbone interact. energy: -1.602 local terms energy: -242.990792 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -784.186238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.186238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.186238 (E_RNA) where: Base-Base interactions energy: -539.019 where: short stacking energy: -222.473 Base-Backbone interact. energy: -0.553 local terms energy: -244.613580 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -70.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -766.183047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.183047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.183047 (E_RNA) where: Base-Base interactions energy: -539.472 where: short stacking energy: -226.032 Base-Backbone interact. energy: -1.096 local terms energy: -225.615153 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -64.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -719.013172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.013172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.013172 (E_RNA) where: Base-Base interactions energy: -495.516 where: short stacking energy: -213.287 Base-Backbone interact. energy: 0.761 local terms energy: -224.258116 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -62.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -650.773103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.773103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.773103 (E_RNA) where: Base-Base interactions energy: -437.290 where: short stacking energy: -186.759 Base-Backbone interact. energy: -1.463 local terms energy: -212.019559 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -642.718140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.718140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.718140 (E_RNA) where: Base-Base interactions energy: -444.687 where: short stacking energy: -176.144 Base-Backbone interact. energy: -1.089 local terms energy: -196.942290 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -595.954618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.954618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.954618 (E_RNA) where: Base-Base interactions energy: -403.433 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.645 local terms energy: -191.876237 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -43.942 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: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -424.526129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.526129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.526129 (E_RNA) where: Base-Base interactions energy: -259.040 where: short stacking energy: -131.414 Base-Backbone interact. energy: -1.113 local terms energy: -164.372330 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -331.478967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.478967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.478967 (E_RNA) where: Base-Base interactions energy: -172.199 where: short stacking energy: -93.142 Base-Backbone interact. energy: -1.004 local terms energy: -158.275580 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -198.289049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.289049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.289049 (E_RNA) where: Base-Base interactions energy: -82.452 where: short stacking energy: -44.738 Base-Backbone interact. energy: 1.448 local terms energy: -117.285507 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: 7.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -849.304648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.304648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.304648 (E_RNA) where: Base-Base interactions energy: -595.778 where: short stacking energy: -232.404 Base-Backbone interact. energy: -0.723 local terms energy: -252.803900 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -68.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -797.896117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.896117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.896117 (E_RNA) where: Base-Base interactions energy: -550.418 where: short stacking energy: -229.407 Base-Backbone interact. energy: -0.652 local terms energy: -246.827036 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -73.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -761.109276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.109276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.109276 (E_RNA) where: Base-Base interactions energy: -538.389 where: short stacking energy: -222.470 Base-Backbone interact. energy: 0.399 local terms energy: -223.118860 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -57.808 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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -713.125433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.125433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.125433 (E_RNA) where: Base-Base interactions energy: -483.251 where: short stacking energy: -198.397 Base-Backbone interact. energy: -0.664 local terms energy: -229.210798 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -59.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -681.099614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.099614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.099614 (E_RNA) where: Base-Base interactions energy: -484.697 where: short stacking energy: -175.939 Base-Backbone interact. energy: -2.138 local terms energy: -194.264568 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -40.545 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: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -648.372354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.372354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.372354 (E_RNA) where: Base-Base interactions energy: -448.387 where: short stacking energy: -189.004 Base-Backbone interact. energy: 0.839 local terms energy: -200.824425 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -568.037508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.037508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037508 (E_RNA) where: Base-Base interactions energy: -381.974 where: short stacking energy: -155.010 Base-Backbone interact. energy: 1.446 local terms energy: -187.509465 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -432.790017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.790017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.790017 (E_RNA) where: Base-Base interactions energy: -251.956 where: short stacking energy: -112.256 Base-Backbone interact. energy: -0.083 local terms energy: -180.751690 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -315.134147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.134147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.134147 (E_RNA) where: Base-Base interactions energy: -169.158 where: short stacking energy: -91.009 Base-Backbone interact. energy: -0.485 local terms energy: -145.491437 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -12.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -201.521623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.521623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.521623 (E_RNA) where: Base-Base interactions energy: -57.881 where: short stacking energy: -49.267 Base-Backbone interact. energy: 0.355 local terms energy: -143.995214 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: 2.311 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: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -845.089323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.089323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.089323 (E_RNA) where: Base-Base interactions energy: -583.277 where: short stacking energy: -218.439 Base-Backbone interact. energy: 0.613 local terms energy: -262.425303 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -66.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -778.405828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.405828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.405828 (E_RNA) where: Base-Base interactions energy: -538.679 where: short stacking energy: -220.444 Base-Backbone interact. energy: 1.484 local terms energy: -241.210225 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -62.738 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: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -778.961788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.961788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.961788 (E_RNA) where: Base-Base interactions energy: -541.598 where: short stacking energy: -228.294 Base-Backbone interact. energy: 1.546 local terms energy: -238.909744 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -67.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -699.667830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.667830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.667830 (E_RNA) where: Base-Base interactions energy: -477.462 where: short stacking energy: -206.131 Base-Backbone interact. energy: 1.891 local terms energy: -224.096644 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -63.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -688.674779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.674779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.674779 (E_RNA) where: Base-Base interactions energy: -487.912 where: short stacking energy: -192.099 Base-Backbone interact. energy: -1.998 local terms energy: -198.765064 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -46.580 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -574.519872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.519872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.519872 (E_RNA) where: Base-Base interactions energy: -389.623 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.698 local terms energy: -184.199321 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -590.240781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.240781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.240781 (E_RNA) where: Base-Base interactions energy: -409.061 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.458 local terms energy: -180.721956 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -40.025 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: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -369.662753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.662753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.662753 (E_RNA) where: Base-Base interactions energy: -203.932 where: short stacking energy: -111.372 Base-Backbone interact. energy: -1.024 local terms energy: -164.706583 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -14.686 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: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -289.460244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.460244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.460244 (E_RNA) where: Base-Base interactions energy: -140.239 where: short stacking energy: -77.073 Base-Backbone interact. energy: -0.001 local terms energy: -149.220358 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -2.218 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: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -206.885768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.885768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.885768 (E_RNA) where: Base-Base interactions energy: -81.859 where: short stacking energy: -72.545 Base-Backbone interact. energy: 1.398 local terms energy: -126.425171 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -822.559697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.559697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.559697 (E_RNA) where: Base-Base interactions energy: -572.251 where: short stacking energy: -228.899 Base-Backbone interact. energy: -1.113 local terms energy: -249.195413 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -66.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -781.842146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.842146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.842146 (E_RNA) where: Base-Base interactions energy: -548.183 where: short stacking energy: -225.821 Base-Backbone interact. energy: -1.941 local terms energy: -231.718200 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -67.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -755.593696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.593696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.593696 (E_RNA) where: Base-Base interactions energy: -533.196 where: short stacking energy: -214.092 Base-Backbone interact. energy: -0.105 local terms energy: -222.292620 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -63.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -714.136568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.136568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.136568 (E_RNA) where: Base-Base interactions energy: -494.458 where: short stacking energy: -216.016 Base-Backbone interact. energy: -0.803 local terms energy: -218.875434 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -69.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -662.531749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.531749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.531749 (E_RNA) where: Base-Base interactions energy: -464.657 where: short stacking energy: -188.316 Base-Backbone interact. energy: -1.555 local terms energy: -196.319368 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -642.786896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.786896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.786896 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -173.305 Base-Backbone interact. energy: -1.768 local terms energy: -203.256094 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -540.667711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.667711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.667711 (E_RNA) where: Base-Base interactions energy: -361.137 where: short stacking energy: -168.648 Base-Backbone interact. energy: 0.122 local terms energy: -179.652967 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -355.182049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.182049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.182049 (E_RNA) where: Base-Base interactions energy: -197.295 where: short stacking energy: -101.018 Base-Backbone interact. energy: 0.029 local terms energy: -157.915295 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -199.383647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.383647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.383647 (E_RNA) where: Base-Base interactions energy: -56.619 where: short stacking energy: -52.512 Base-Backbone interact. energy: 0.687 local terms energy: -143.451215 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -242.101300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.101300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.101300 (E_RNA) where: Base-Base interactions energy: -117.701 where: short stacking energy: -64.751 Base-Backbone interact. energy: -0.571 local terms energy: -123.828665 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: 14.369 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: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -831.768767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.768767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.768767 (E_RNA) where: Base-Base interactions energy: -603.001 where: short stacking energy: -232.743 Base-Backbone interact. energy: 0.995 local terms energy: -229.762971 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -63.459 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: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -769.879230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.879230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.879230 (E_RNA) where: Base-Base interactions energy: -531.526 where: short stacking energy: -209.933 Base-Backbone interact. energy: -1.363 local terms energy: -236.991178 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -64.317 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: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -777.224225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.224225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.224225 (E_RNA) where: Base-Base interactions energy: -533.160 where: short stacking energy: -224.873 Base-Backbone interact. energy: 0.879 local terms energy: -244.943612 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -70.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -710.552787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.552787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.552787 (E_RNA) where: Base-Base interactions energy: -466.123 where: short stacking energy: -208.575 Base-Backbone interact. energy: -2.573 local terms energy: -241.856160 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -645.942939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.942939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.942939 (E_RNA) where: Base-Base interactions energy: -456.551 where: short stacking energy: -192.964 Base-Backbone interact. energy: 0.344 local terms energy: -189.736720 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -622.861532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.861532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.861532 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -184.828 Base-Backbone interact. energy: -0.602 local terms energy: -202.279524 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -548.016861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.016861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.016861 (E_RNA) where: Base-Base interactions energy: -351.848 where: short stacking energy: -152.221 Base-Backbone interact. energy: -1.634 local terms energy: -194.534812 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -39.191 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -360.930910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.930910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.930910 (E_RNA) where: Base-Base interactions energy: -182.444 where: short stacking energy: -104.834 Base-Backbone interact. energy: -0.381 local terms energy: -178.106064 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -221.209196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.209196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.209196 (E_RNA) where: Base-Base interactions energy: -77.114 where: short stacking energy: -58.615 Base-Backbone interact. energy: 0.142 local terms energy: -144.237404 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -208.898586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.898586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.898586 (E_RNA) where: Base-Base interactions energy: -76.956 where: short stacking energy: -41.823 Base-Backbone interact. energy: -1.308 local terms energy: -130.635062 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: 3.586 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: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -846.826030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.826030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.826030 (E_RNA) where: Base-Base interactions energy: -598.929 where: short stacking energy: -236.380 Base-Backbone interact. energy: 1.046 local terms energy: -248.943186 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -780.790126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.790126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.790126 (E_RNA) where: Base-Base interactions energy: -536.084 where: short stacking energy: -211.616 Base-Backbone interact. energy: -1.768 local terms energy: -242.938276 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -69.296 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -783.744475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.744475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.744475 (E_RNA) where: Base-Base interactions energy: -534.331 where: short stacking energy: -224.827 Base-Backbone interact. energy: -0.784 local terms energy: -248.630411 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -69.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -700.615134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.615134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.615134 (E_RNA) where: Base-Base interactions energy: -460.351 where: short stacking energy: -202.808 Base-Backbone interact. energy: 0.679 local terms energy: -240.943065 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -62.607 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: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -648.903641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.903641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.903641 (E_RNA) where: Base-Base interactions energy: -441.200 where: short stacking energy: -186.756 Base-Backbone interact. energy: -0.954 local terms energy: -206.749331 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -52.062 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: 166 Temperature: 1.150000 Total energy: -622.110040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.110040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.110040 (E_RNA) where: Base-Base interactions energy: -437.168 where: short stacking energy: -177.675 Base-Backbone interact. energy: -2.200 local terms energy: -182.742315 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -589.903726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.903726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903726 (E_RNA) where: Base-Base interactions energy: -397.846 where: short stacking energy: -172.195 Base-Backbone interact. energy: 0.889 local terms energy: -192.947144 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -307.589503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.589503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.589503 (E_RNA) where: Base-Base interactions energy: -163.570 where: short stacking energy: -91.343 Base-Backbone interact. energy: 5.621 local terms energy: -149.640326 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -271.351643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.351643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.351643 (E_RNA) where: Base-Base interactions energy: -127.292 where: short stacking energy: -71.484 Base-Backbone interact. energy: 0.077 local terms energy: -144.136720 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -17.780 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: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -195.760287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.760287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.760287 (E_RNA) where: Base-Base interactions energy: -64.330 where: short stacking energy: -56.605 Base-Backbone interact. energy: -0.373 local terms energy: -131.057903 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -843.852792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.852792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.852792 (E_RNA) where: Base-Base interactions energy: -599.184 where: short stacking energy: -224.072 Base-Backbone interact. energy: -0.132 local terms energy: -244.536855 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -64.617 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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -802.607174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.607174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.607174 (E_RNA) where: Base-Base interactions energy: -557.581 where: short stacking energy: -241.709 Base-Backbone interact. energy: -1.568 local terms energy: -243.457417 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -740.504821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.504821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.504821 (E_RNA) where: Base-Base interactions energy: -501.295 where: short stacking energy: -203.099 Base-Backbone interact. energy: -1.195 local terms energy: -238.014990 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -61.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -705.675445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.675445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.675445 (E_RNA) where: Base-Base interactions energy: -472.349 where: short stacking energy: -206.442 Base-Backbone interact. energy: 0.144 local terms energy: -233.470834 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -65.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -678.769745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.769745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.769745 (E_RNA) where: Base-Base interactions energy: -466.967 where: short stacking energy: -185.809 Base-Backbone interact. energy: -0.903 local terms energy: -210.900326 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -639.264430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.264430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.264430 (E_RNA) where: Base-Base interactions energy: -442.873 where: short stacking energy: -175.139 Base-Backbone interact. energy: -0.933 local terms energy: -195.457974 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -47.495 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: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -535.909605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.909605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.909605 (E_RNA) where: Base-Base interactions energy: -356.752 where: short stacking energy: -161.175 Base-Backbone interact. energy: 0.654 local terms energy: -179.811635 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -36.365 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: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -287.057168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.057168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.057168 (E_RNA) where: Base-Base interactions energy: -140.802 where: short stacking energy: -74.942 Base-Backbone interact. energy: 0.563 local terms energy: -146.818494 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -9.386 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: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -247.700581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.700581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.700581 (E_RNA) where: Base-Base interactions energy: -111.758 where: short stacking energy: -68.659 Base-Backbone interact. energy: -1.621 local terms energy: -134.322536 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: 6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -183.142276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.142276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.142276 (E_RNA) where: Base-Base interactions energy: -60.859 where: short stacking energy: -41.201 Base-Backbone interact. energy: -0.373 local terms energy: -121.911132 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.355 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: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -835.657578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.657578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.657578 (E_RNA) where: Base-Base interactions energy: -598.208 where: short stacking energy: -213.459 Base-Backbone interact. energy: -0.702 local terms energy: -236.747587 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -61.098 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: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -794.762663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.762663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.762663 (E_RNA) where: Base-Base interactions energy: -548.325 where: short stacking energy: -225.849 Base-Backbone interact. energy: -2.130 local terms energy: -244.307113 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -72.860 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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -763.625518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.625518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.625518 (E_RNA) where: Base-Base interactions energy: -525.628 where: short stacking energy: -226.108 Base-Backbone interact. energy: -0.341 local terms energy: -237.656268 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -726.341236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.341236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.341236 (E_RNA) where: Base-Base interactions energy: -488.437 where: short stacking energy: -217.031 Base-Backbone interact. energy: -0.610 local terms energy: -237.294619 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -65.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -673.420126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.420126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.420126 (E_RNA) where: Base-Base interactions energy: -467.044 where: short stacking energy: -185.901 Base-Backbone interact. energy: -0.303 local terms energy: -206.072755 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -47.017 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: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -613.161022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.161022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.161022 (E_RNA) where: Base-Base interactions energy: -417.162 where: short stacking energy: -154.017 Base-Backbone interact. energy: 1.131 local terms energy: -197.130091 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -48.334 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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -526.522639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.522639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.522639 (E_RNA) where: Base-Base interactions energy: -332.818 where: short stacking energy: -138.434 Base-Backbone interact. energy: -0.503 local terms energy: -193.202164 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -329.297417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.297417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.297417 (E_RNA) where: Base-Base interactions energy: -188.079 where: short stacking energy: -92.962 Base-Backbone interact. energy: -1.373 local terms energy: -139.845903 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -213.034316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.034316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.034316 (E_RNA) where: Base-Base interactions energy: -74.501 where: short stacking energy: -49.519 Base-Backbone interact. energy: 0.767 local terms energy: -139.300891 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: 1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -211.363353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.363353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.363353 (E_RNA) where: Base-Base interactions energy: -80.387 where: short stacking energy: -46.848 Base-Backbone interact. energy: 0.126 local terms energy: -131.101600 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: 5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -834.581600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.581600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.581600 (E_RNA) where: Base-Base interactions energy: -592.605 where: short stacking energy: -229.056 Base-Backbone interact. energy: -2.730 local terms energy: -239.247481 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -62.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -805.610024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.610024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.610024 (E_RNA) where: Base-Base interactions energy: -555.082 where: short stacking energy: -228.292 Base-Backbone interact. energy: -0.684 local terms energy: -249.844112 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -67.453 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -792.487467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.487467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.487467 (E_RNA) where: Base-Base interactions energy: -544.250 where: short stacking energy: -214.447 Base-Backbone interact. energy: -1.185 local terms energy: -247.052242 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -64.922 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -738.465240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.465240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.465240 (E_RNA) where: Base-Base interactions energy: -519.802 where: short stacking energy: -213.477 Base-Backbone interact. energy: -2.029 local terms energy: -216.634449 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -63.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -680.923019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.923019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.923019 (E_RNA) where: Base-Base interactions energy: -451.246 where: short stacking energy: -194.165 Base-Backbone interact. energy: -2.165 local terms energy: -227.511397 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -543.076796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.076796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.076796 (E_RNA) where: Base-Base interactions energy: -360.298 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.573 local terms energy: -182.205927 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -611.998943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.998943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.998943 (E_RNA) where: Base-Base interactions energy: -429.476 where: short stacking energy: -180.901 Base-Backbone interact. energy: 2.498 local terms energy: -185.021321 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -304.122092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.122092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.122092 (E_RNA) where: Base-Base interactions energy: -159.826 where: short stacking energy: -68.757 Base-Backbone interact. energy: -0.403 local terms energy: -143.893755 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -211.303149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.303149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.303149 (E_RNA) where: Base-Base interactions energy: -71.028 where: short stacking energy: -52.791 Base-Backbone interact. energy: 0.570 local terms energy: -140.845302 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -195.011640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.011640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.011640 (E_RNA) where: Base-Base interactions energy: -61.474 where: short stacking energy: -45.837 Base-Backbone interact. energy: -3.630 local terms energy: -129.907602 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: 11.666 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: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -839.769894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.769894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.769894 (E_RNA) where: Base-Base interactions energy: -610.180 where: short stacking energy: -227.022 Base-Backbone interact. energy: -0.918 local terms energy: -228.671424 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -64.287 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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -793.467801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.467801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.467801 (E_RNA) where: Base-Base interactions energy: -562.971 where: short stacking energy: -235.496 Base-Backbone interact. energy: -1.041 local terms energy: -229.455399 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -66.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -778.973736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.973736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.973736 (E_RNA) where: Base-Base interactions energy: -536.564 where: short stacking energy: -220.045 Base-Backbone interact. energy: 0.600 local terms energy: -243.010297 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -65.803 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: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -743.078719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.078719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.078719 (E_RNA) where: Base-Base interactions energy: -514.197 where: short stacking energy: -222.493 Base-Backbone interact. energy: 0.551 local terms energy: -229.432529 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -61.128 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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -673.521234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.521234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.521234 (E_RNA) where: Base-Base interactions energy: -458.853 where: short stacking energy: -209.908 Base-Backbone interact. energy: -0.802 local terms energy: -213.866011 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -58.101 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: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -528.644654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.644654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.644654 (E_RNA) where: Base-Base interactions energy: -326.270 where: short stacking energy: -162.571 Base-Backbone interact. energy: 0.069 local terms energy: -202.443778 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -47.244 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -605.737042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.737042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.737042 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -156.268 Base-Backbone interact. energy: 1.209 local terms energy: -189.458989 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -33.800 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: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -319.283103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.283103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.283103 (E_RNA) where: Base-Base interactions energy: -148.742 where: short stacking energy: -90.129 Base-Backbone interact. energy: -0.568 local terms energy: -169.973898 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -204.236345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.236345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.236345 (E_RNA) where: Base-Base interactions energy: -60.104 where: short stacking energy: -50.759 Base-Backbone interact. energy: -1.193 local terms energy: -142.939911 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: 0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -199.667273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.667273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.667273 (E_RNA) where: Base-Base interactions energy: -83.588 where: short stacking energy: -55.798 Base-Backbone interact. energy: 1.272 local terms energy: -117.351461 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: 10.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -847.901943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.901943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.901943 (E_RNA) where: Base-Base interactions energy: -595.879 where: short stacking energy: -232.038 Base-Backbone interact. energy: -1.554 local terms energy: -250.468896 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -66.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -796.721519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.721519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.721519 (E_RNA) where: Base-Base interactions energy: -547.975 where: short stacking energy: -234.162 Base-Backbone interact. energy: -0.982 local terms energy: -247.765103 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -72.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -787.828550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.828550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.828550 (E_RNA) where: Base-Base interactions energy: -549.776 where: short stacking energy: -228.000 Base-Backbone interact. energy: 1.139 local terms energy: -239.191556 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -68.097 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: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -700.891456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.891456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.891456 (E_RNA) where: Base-Base interactions energy: -469.314 where: short stacking energy: -220.195 Base-Backbone interact. energy: -0.240 local terms energy: -231.337546 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -62.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -709.283356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.283356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.283356 (E_RNA) where: Base-Base interactions energy: -492.540 where: short stacking energy: -195.953 Base-Backbone interact. energy: -0.441 local terms energy: -216.302881 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -57.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -615.183803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.183803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.183803 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -162.221 Base-Backbone interact. energy: -1.141 local terms energy: -190.621694 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -30.617 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: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -516.432859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.432859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.432859 (E_RNA) where: Base-Base interactions energy: -326.302 where: short stacking energy: -130.244 Base-Backbone interact. energy: -0.188 local terms energy: -189.942691 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -35.513 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: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -340.434778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.434778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.434778 (E_RNA) where: Base-Base interactions energy: -171.349 where: short stacking energy: -87.838 Base-Backbone interact. energy: -0.457 local terms energy: -168.629227 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -211.566034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.566034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.566034 (E_RNA) where: Base-Base interactions energy: -70.079 where: short stacking energy: -59.151 Base-Backbone interact. energy: -0.735 local terms energy: -140.751696 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -18.423 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: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -204.853561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.853561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.853561 (E_RNA) where: Base-Base interactions energy: -73.368 where: short stacking energy: -64.091 Base-Backbone interact. energy: -0.870 local terms energy: -130.616324 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: 2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -831.786212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.786212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.786212 (E_RNA) where: Base-Base interactions energy: -591.196 where: short stacking energy: -236.873 Base-Backbone interact. energy: -1.687 local terms energy: -238.903366 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -63.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -798.736222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.736222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.736222 (E_RNA) where: Base-Base interactions energy: -548.020 where: short stacking energy: -225.549 Base-Backbone interact. energy: 0.954 local terms energy: -251.670109 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -73.182 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: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -760.608792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.608792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.608792 (E_RNA) where: Base-Base interactions energy: -535.601 where: short stacking energy: -209.870 Base-Backbone interact. energy: -0.675 local terms energy: -224.332565 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -63.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -686.649454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.649454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.649454 (E_RNA) where: Base-Base interactions energy: -462.462 where: short stacking energy: -206.678 Base-Backbone interact. energy: -1.010 local terms energy: -223.177325 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -59.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -688.752052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.752052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.752052 (E_RNA) where: Base-Base interactions energy: -460.942 where: short stacking energy: -176.959 Base-Backbone interact. energy: -0.308 local terms energy: -227.502477 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -667.984336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.984336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.984336 (E_RNA) where: Base-Base interactions energy: -468.062 where: short stacking energy: -181.741 Base-Backbone interact. energy: -1.132 local terms energy: -198.789852 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -47.282 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -519.508130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.508130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.508130 (E_RNA) where: Base-Base interactions energy: -340.110 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.820 local terms energy: -178.577926 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -312.430723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.430723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.430723 (E_RNA) where: Base-Base interactions energy: -163.126 where: short stacking energy: -87.489 Base-Backbone interact. energy: 1.990 local terms energy: -151.294377 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -10.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -207.265414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.265414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.265414 (E_RNA) where: Base-Base interactions energy: -73.885 where: short stacking energy: -64.784 Base-Backbone interact. energy: -0.436 local terms energy: -132.944128 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -1.502 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: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -180.722011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.722011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.722011 (E_RNA) where: Base-Base interactions energy: -63.122 where: short stacking energy: -53.677 Base-Backbone interact. energy: 2.496 local terms energy: -120.095595 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: 7.787 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: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -838.424148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.424148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.424148 (E_RNA) where: Base-Base interactions energy: -603.916 where: short stacking energy: -238.236 Base-Backbone interact. energy: -1.025 local terms energy: -233.483382 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -63.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -793.107112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.107112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.107112 (E_RNA) where: Base-Base interactions energy: -539.909 where: short stacking energy: -219.812 Base-Backbone interact. energy: -0.619 local terms energy: -252.579340 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -72.873 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: 173 Temperature: 1.000000 Total energy: -764.257168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.257168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.257168 (E_RNA) where: Base-Base interactions energy: -528.524 where: short stacking energy: -218.461 Base-Backbone interact. energy: -1.346 local terms energy: -234.386739 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -71.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -708.515522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.515522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.515522 (E_RNA) where: Base-Base interactions energy: -474.146 where: short stacking energy: -218.994 Base-Backbone interact. energy: -1.530 local terms energy: -232.839344 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -67.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -692.526335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.526335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.526335 (E_RNA) where: Base-Base interactions energy: -492.838 where: short stacking energy: -191.657 Base-Backbone interact. energy: -0.282 local terms energy: -199.406636 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -56.386 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: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -638.817389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.817389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.817389 (E_RNA) where: Base-Base interactions energy: -441.590 where: short stacking energy: -160.565 Base-Backbone interact. energy: -1.477 local terms energy: -195.750693 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -30.743 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: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -453.202939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.202939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.202939 (E_RNA) where: Base-Base interactions energy: -264.062 where: short stacking energy: -127.308 Base-Backbone interact. energy: -0.524 local terms energy: -188.617470 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -319.742244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.742244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.742244 (E_RNA) where: Base-Base interactions energy: -171.500 where: short stacking energy: -81.476 Base-Backbone interact. energy: -0.274 local terms energy: -147.968571 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -29.621 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -201.183657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.183657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.183657 (E_RNA) where: Base-Base interactions energy: -69.168 where: short stacking energy: -45.513 Base-Backbone interact. energy: -1.140 local terms energy: -130.875703 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.344 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: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -196.271060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.271060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.271060 (E_RNA) where: Base-Base interactions energy: -81.174 where: short stacking energy: -60.955 Base-Backbone interact. energy: 8.304 local terms energy: -123.400849 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: 3.534 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: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -816.602277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.602277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.602277 (E_RNA) where: Base-Base interactions energy: -555.325 where: short stacking energy: -231.098 Base-Backbone interact. energy: -0.915 local terms energy: -260.362910 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -72.794 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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -824.534073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.534073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.534073 (E_RNA) where: Base-Base interactions energy: -588.772 where: short stacking energy: -217.164 Base-Backbone interact. energy: 0.309 local terms energy: -236.071896 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -64.488 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: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -764.304573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.304573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.304573 (E_RNA) where: Base-Base interactions energy: -526.414 where: short stacking energy: -216.010 Base-Backbone interact. energy: -1.223 local terms energy: -236.668085 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -62.658 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: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -707.831001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.831001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.831001 (E_RNA) where: Base-Base interactions energy: -472.429 where: short stacking energy: -206.542 Base-Backbone interact. energy: -1.694 local terms energy: -233.708061 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -62.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -684.977549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.977549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.977549 (E_RNA) where: Base-Base interactions energy: -472.881 where: short stacking energy: -178.588 Base-Backbone interact. energy: -0.087 local terms energy: -212.009816 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -56.726 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -645.727343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.727343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.727343 (E_RNA) where: Base-Base interactions energy: -437.784 where: short stacking energy: -170.523 Base-Backbone interact. energy: -1.652 local terms energy: -206.290857 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -452.869873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.869873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.869873 (E_RNA) where: Base-Base interactions energy: -286.292 where: short stacking energy: -136.036 Base-Backbone interact. energy: -0.636 local terms energy: -165.942568 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -286.514741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.514741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.514741 (E_RNA) where: Base-Base interactions energy: -140.408 where: short stacking energy: -84.812 Base-Backbone interact. energy: -1.557 local terms energy: -144.549987 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -238.569460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.569460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.569460 (E_RNA) where: Base-Base interactions energy: -106.108 where: short stacking energy: -64.038 Base-Backbone interact. energy: 1.188 local terms energy: -133.649456 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -192.925693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.925693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.925693 (E_RNA) where: Base-Base interactions energy: -69.590 where: short stacking energy: -54.442 Base-Backbone interact. energy: -1.016 local terms energy: -122.319380 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -803.469467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.469467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.469467 (E_RNA) where: Base-Base interactions energy: -559.618 where: short stacking energy: -229.250 Base-Backbone interact. energy: -1.526 local terms energy: -242.325229 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -76.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -828.614156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.614156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.614156 (E_RNA) where: Base-Base interactions energy: -581.871 where: short stacking energy: -219.814 Base-Backbone interact. energy: -0.547 local terms energy: -246.196051 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -67.171 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: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -783.006387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.006387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.006387 (E_RNA) where: Base-Base interactions energy: -539.374 where: short stacking energy: -210.860 Base-Backbone interact. energy: 0.638 local terms energy: -244.269996 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -58.062 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: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -707.759586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.759586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.759586 (E_RNA) where: Base-Base interactions energy: -486.187 where: short stacking energy: -199.123 Base-Backbone interact. energy: 0.836 local terms energy: -222.408720 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -54.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -685.723439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.723439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.723439 (E_RNA) where: Base-Base interactions energy: -468.959 where: short stacking energy: -201.157 Base-Backbone interact. energy: -0.392 local terms energy: -216.372796 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -57.127 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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -664.481610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.481610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.481610 (E_RNA) where: Base-Base interactions energy: -461.229 where: short stacking energy: -162.604 Base-Backbone interact. energy: 4.877 local terms energy: -208.129134 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -454.448705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.448705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.448705 (E_RNA) where: Base-Base interactions energy: -287.741 where: short stacking energy: -127.688 Base-Backbone interact. energy: -1.068 local terms energy: -165.639491 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -325.688774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.688774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.688774 (E_RNA) where: Base-Base interactions energy: -171.134 where: short stacking energy: -78.975 Base-Backbone interact. energy: -0.407 local terms energy: -154.147524 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -12.438 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: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -226.019623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.019623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.019623 (E_RNA) where: Base-Base interactions energy: -93.461 where: short stacking energy: -63.041 Base-Backbone interact. energy: -0.624 local terms energy: -131.935103 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.379 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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -194.463266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.463266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.463266 (E_RNA) where: Base-Base interactions energy: -55.163 where: short stacking energy: -43.632 Base-Backbone interact. energy: 1.958 local terms energy: -141.258231 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: 3.534 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: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -843.729744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.729744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.729744 (E_RNA) where: Base-Base interactions energy: -601.835 where: short stacking energy: -227.065 Base-Backbone interact. energy: -1.074 local terms energy: -240.821185 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -803.361269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.361269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.361269 (E_RNA) where: Base-Base interactions energy: -557.873 where: short stacking energy: -227.103 Base-Backbone interact. energy: -0.787 local terms energy: -244.701887 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -777.923489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.923489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.923489 (E_RNA) where: Base-Base interactions energy: -541.292 where: short stacking energy: -209.049 Base-Backbone interact. energy: -1.777 local terms energy: -234.854657 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -70.492 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: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -716.486933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.486933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.486933 (E_RNA) where: Base-Base interactions energy: -475.495 where: short stacking energy: -203.582 Base-Backbone interact. energy: 1.081 local terms energy: -242.073097 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -65.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -669.974966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.974966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.974966 (E_RNA) where: Base-Base interactions energy: -471.133 where: short stacking energy: -189.777 Base-Backbone interact. energy: -0.342 local terms energy: -198.500328 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -671.777378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.777378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.777378 (E_RNA) where: Base-Base interactions energy: -456.934 where: short stacking energy: -206.218 Base-Backbone interact. energy: -0.674 local terms energy: -214.170005 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -65.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -490.251742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.251742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.251742 (E_RNA) where: Base-Base interactions energy: -319.789 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.371 local terms energy: -170.091917 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -310.669900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.669900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.669900 (E_RNA) where: Base-Base interactions energy: -167.908 where: short stacking energy: -82.939 Base-Backbone interact. energy: -0.719 local terms energy: -142.042674 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -21.162 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: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -211.958750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.958750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.958750 (E_RNA) where: Base-Base interactions energy: -86.948 where: short stacking energy: -60.212 Base-Backbone interact. energy: 2.241 local terms energy: -127.252169 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: 6.454 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: 176 Temperature: 1.350000 Total energy: -215.167862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.167862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.167862 (E_RNA) where: Base-Base interactions energy: -96.057 where: short stacking energy: -74.632 Base-Backbone interact. energy: 0.311 local terms energy: -119.422195 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -854.824535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.824535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.824535 (E_RNA) where: Base-Base interactions energy: -610.160 where: short stacking energy: -237.329 Base-Backbone interact. energy: -0.725 local terms energy: -243.939710 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -69.501 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: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -784.360449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.360449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.360449 (E_RNA) where: Base-Base interactions energy: -544.535 where: short stacking energy: -219.838 Base-Backbone interact. energy: -0.531 local terms energy: -239.294049 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -68.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -775.989828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.989828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.989828 (E_RNA) where: Base-Base interactions energy: -551.777 where: short stacking energy: -227.562 Base-Backbone interact. energy: 2.828 local terms energy: -227.041205 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -68.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -714.102644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.102644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.102644 (E_RNA) where: Base-Base interactions energy: -488.946 where: short stacking energy: -195.566 Base-Backbone interact. energy: 0.047 local terms energy: -225.204591 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -67.316 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: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -678.168576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.168576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.168576 (E_RNA) where: Base-Base interactions energy: -464.569 where: short stacking energy: -181.718 Base-Backbone interact. energy: -1.878 local terms energy: -211.721477 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -652.603693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.603693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.603693 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -179.652 Base-Backbone interact. energy: -0.605 local terms energy: -220.294360 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -507.321017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.321017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.321017 (E_RNA) where: Base-Base interactions energy: -324.784 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.260 local terms energy: -182.277072 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -325.709273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.709273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.709273 (E_RNA) where: Base-Base interactions energy: -182.275 where: short stacking energy: -109.561 Base-Backbone interact. energy: 0.794 local terms energy: -144.228901 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -16.737 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: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -200.141487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.141487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.141487 (E_RNA) where: Base-Base interactions energy: -60.419 where: short stacking energy: -44.819 Base-Backbone interact. energy: -1.410 local terms energy: -138.312060 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: 6.022 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: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -190.171391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.171391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.171391 (E_RNA) where: Base-Base interactions energy: -64.644 where: short stacking energy: -50.193 Base-Backbone interact. energy: 0.229 local terms energy: -125.756436 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: 9.797 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: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -847.048273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.048273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.048273 (E_RNA) where: Base-Base interactions energy: -599.422 where: short stacking energy: -229.703 Base-Backbone interact. energy: -0.460 local terms energy: -247.166861 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -63.065 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: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -807.301876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.301876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.301876 (E_RNA) where: Base-Base interactions energy: -555.539 where: short stacking energy: -230.212 Base-Backbone interact. energy: -0.226 local terms energy: -251.536545 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -74.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -776.102776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.102776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.102776 (E_RNA) where: Base-Base interactions energy: -534.947 where: short stacking energy: -225.633 Base-Backbone interact. energy: -1.113 local terms energy: -240.042340 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -67.849 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: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -735.401242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.401242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.401242 (E_RNA) where: Base-Base interactions energy: -514.112 where: short stacking energy: -199.840 Base-Backbone interact. energy: -1.433 local terms energy: -219.856368 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -58.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -685.236616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.236616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.236616 (E_RNA) where: Base-Base interactions energy: -480.699 where: short stacking energy: -201.430 Base-Backbone interact. energy: -1.439 local terms energy: -203.098561 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -50.197 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: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -659.312513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.312513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.312513 (E_RNA) where: Base-Base interactions energy: -440.962 where: short stacking energy: -183.991 Base-Backbone interact. energy: -0.668 local terms energy: -217.681892 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -52.304 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: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -518.301283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.301283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.301283 (E_RNA) where: Base-Base interactions energy: -324.338 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.849 local terms energy: -193.114291 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -303.011623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.011623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.011623 (E_RNA) where: Base-Base interactions energy: -151.843 where: short stacking energy: -74.532 Base-Backbone interact. energy: -1.100 local terms energy: -150.068691 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -219.571609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.571609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.571609 (E_RNA) where: Base-Base interactions energy: -95.992 where: short stacking energy: -70.065 Base-Backbone interact. energy: 0.493 local terms energy: -124.073037 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: 4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -194.462946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.462946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.462946 (E_RNA) where: Base-Base interactions energy: -74.543 where: short stacking energy: -53.269 Base-Backbone interact. energy: -0.655 local terms energy: -119.265236 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: 5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -833.665875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.665875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.665875 (E_RNA) where: Base-Base interactions energy: -599.873 where: short stacking energy: -229.083 Base-Backbone interact. energy: -0.441 local terms energy: -233.351133 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -43.752 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -763.418150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.418150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.418150 (E_RNA) where: Base-Base interactions energy: -520.735 where: short stacking energy: -221.599 Base-Backbone interact. energy: 0.481 local terms energy: -243.164413 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -58.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -772.463665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.463665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.463665 (E_RNA) where: Base-Base interactions energy: -520.704 where: short stacking energy: -222.913 Base-Backbone interact. energy: -0.092 local terms energy: -251.667361 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -70.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -737.109995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.109995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.109995 (E_RNA) where: Base-Base interactions energy: -499.883 where: short stacking energy: -200.851 Base-Backbone interact. energy: -1.541 local terms energy: -235.686588 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -53.477 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -684.407552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.407552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.407552 (E_RNA) where: Base-Base interactions energy: -477.611 where: short stacking energy: -191.869 Base-Backbone interact. energy: -1.257 local terms energy: -205.539525 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -49.083 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: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -664.025026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.025026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.025026 (E_RNA) where: Base-Base interactions energy: -442.982 where: short stacking energy: -204.066 Base-Backbone interact. energy: -0.279 local terms energy: -220.763548 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -57.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -533.759466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.759466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.759466 (E_RNA) where: Base-Base interactions energy: -332.029 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.112 local terms energy: -201.618494 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -367.474504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.474504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.474504 (E_RNA) where: Base-Base interactions energy: -197.093 where: short stacking energy: -102.504 Base-Backbone interact. energy: 0.961 local terms energy: -171.342083 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -27.559 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: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -203.794075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.794075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.794075 (E_RNA) where: Base-Base interactions energy: -74.402 where: short stacking energy: -73.701 Base-Backbone interact. energy: 0.692 local terms energy: -130.084975 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -193.077136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.077136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.077136 (E_RNA) where: Base-Base interactions energy: -74.384 where: short stacking energy: -57.689 Base-Backbone interact. energy: 2.886 local terms energy: -121.579819 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: 1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -826.320874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.320874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.320874 (E_RNA) where: Base-Base interactions energy: -569.810 where: short stacking energy: -221.466 Base-Backbone interact. energy: 0.625 local terms energy: -257.136279 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -65.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -774.378989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.378989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.378989 (E_RNA) where: Base-Base interactions energy: -536.756 where: short stacking energy: -220.623 Base-Backbone interact. energy: -1.114 local terms energy: -236.508721 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -63.780 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: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -779.701072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.701072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.701072 (E_RNA) where: Base-Base interactions energy: -520.839 where: short stacking energy: -225.456 Base-Backbone interact. energy: -0.049 local terms energy: -258.813580 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -76.642 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: 180 Temperature: 1.050000 Total energy: -724.914054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.914054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.914054 (E_RNA) where: Base-Base interactions energy: -495.075 where: short stacking energy: -206.714 Base-Backbone interact. energy: -0.864 local terms energy: -228.974961 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -61.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -672.089254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.089254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.089254 (E_RNA) where: Base-Base interactions energy: -472.916 where: short stacking energy: -174.035 Base-Backbone interact. energy: 6.162 local terms energy: -205.334576 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -635.849097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.849097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.849097 (E_RNA) where: Base-Base interactions energy: -429.848 where: short stacking energy: -186.157 Base-Backbone interact. energy: -0.031 local terms energy: -205.970411 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -518.883461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.883461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.883461 (E_RNA) where: Base-Base interactions energy: -324.919 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.163 local terms energy: -193.801064 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -337.287467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.287467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.287467 (E_RNA) where: Base-Base interactions energy: -189.329 where: short stacking energy: -79.678 Base-Backbone interact. energy: -0.890 local terms energy: -147.068437 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -28.088 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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -216.807799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.807799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.807799 (E_RNA) where: Base-Base interactions energy: -87.985 where: short stacking energy: -49.375 Base-Backbone interact. energy: -1.870 local terms energy: -126.952835 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: 1.666 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: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -194.097090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.097090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.097090 (E_RNA) where: Base-Base interactions energy: -64.523 where: short stacking energy: -47.960 Base-Backbone interact. energy: 1.443 local terms energy: -131.016992 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: 1.671 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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -841.938553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.938553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.938553 (E_RNA) where: Base-Base interactions energy: -591.907 where: short stacking energy: -221.936 Base-Backbone interact. energy: -2.365 local terms energy: -247.666686 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -67.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -795.543828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.543828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.543828 (E_RNA) where: Base-Base interactions energy: -554.296 where: short stacking energy: -233.972 Base-Backbone interact. energy: -0.651 local terms energy: -240.596617 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -73.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -764.658117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.658117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.658117 (E_RNA) where: Base-Base interactions energy: -520.279 where: short stacking energy: -220.026 Base-Backbone interact. energy: -2.498 local terms energy: -241.880695 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -66.909 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: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -730.010448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.010448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.010448 (E_RNA) where: Base-Base interactions energy: -510.661 where: short stacking energy: -202.901 Base-Backbone interact. energy: -0.025 local terms energy: -219.324007 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -679.486146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.486146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.486146 (E_RNA) where: Base-Base interactions energy: -476.562 where: short stacking energy: -180.251 Base-Backbone interact. energy: -1.204 local terms energy: -201.720532 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -640.968249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.968249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.968249 (E_RNA) where: Base-Base interactions energy: -441.645 where: short stacking energy: -185.652 Base-Backbone interact. energy: -1.437 local terms energy: -197.886632 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -508.197746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.197746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.197746 (E_RNA) where: Base-Base interactions energy: -314.412 where: short stacking energy: -141.060 Base-Backbone interact. energy: 0.627 local terms energy: -194.412812 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -287.266904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.266904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.266904 (E_RNA) where: Base-Base interactions energy: -147.216 where: short stacking energy: -79.361 Base-Backbone interact. energy: -0.888 local terms energy: -139.162633 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -214.320641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.320641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.320641 (E_RNA) where: Base-Base interactions energy: -83.982 where: short stacking energy: -65.799 Base-Backbone interact. energy: 0.490 local terms energy: -130.828671 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: 0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -204.901201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.901201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.901201 (E_RNA) where: Base-Base interactions energy: -67.906 where: short stacking energy: -40.568 Base-Backbone interact. energy: -1.391 local terms energy: -135.604947 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: 8.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -835.769800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.769800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.769800 (E_RNA) where: Base-Base interactions energy: -580.770 where: short stacking energy: -238.584 Base-Backbone interact. energy: -0.891 local terms energy: -254.109309 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -787.776805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.776805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.776805 (E_RNA) where: Base-Base interactions energy: -542.868 where: short stacking energy: -225.724 Base-Backbone interact. energy: -0.752 local terms energy: -244.157245 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -70.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -786.778438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.778438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.778438 (E_RNA) where: Base-Base interactions energy: -543.821 where: short stacking energy: -227.173 Base-Backbone interact. energy: -0.931 local terms energy: -242.026811 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -63.630 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: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -730.950610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.950610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.950610 (E_RNA) where: Base-Base interactions energy: -516.498 where: short stacking energy: -211.503 Base-Backbone interact. energy: -1.083 local terms energy: -213.369423 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -706.983721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.983721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.983721 (E_RNA) where: Base-Base interactions energy: -509.757 where: short stacking energy: -184.444 Base-Backbone interact. energy: -1.171 local terms energy: -196.055751 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -599.114324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.114324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.114324 (E_RNA) where: Base-Base interactions energy: -402.144 where: short stacking energy: -166.901 Base-Backbone interact. energy: -2.311 local terms energy: -194.659429 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -489.401471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.401471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.401471 (E_RNA) where: Base-Base interactions energy: -297.134 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.187 local terms energy: -192.080654 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -310.984488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.984488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.984488 (E_RNA) where: Base-Base interactions energy: -148.347 where: short stacking energy: -93.693 Base-Backbone interact. energy: 0.008 local terms energy: -162.645196 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -218.958628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.958628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.958628 (E_RNA) where: Base-Base interactions energy: -69.912 where: short stacking energy: -69.497 Base-Backbone interact. energy: 0.151 local terms energy: -149.197548 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -192.351665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.351665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.351665 (E_RNA) where: Base-Base interactions energy: -57.129 where: short stacking energy: -51.987 Base-Backbone interact. energy: 0.850 local terms energy: -136.072553 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -835.675201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.675201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.675201 (E_RNA) where: Base-Base interactions energy: -592.543 where: short stacking energy: -224.799 Base-Backbone interact. energy: -1.385 local terms energy: -241.746499 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -67.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -800.887798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.887798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.887798 (E_RNA) where: Base-Base interactions energy: -554.790 where: short stacking energy: -221.329 Base-Backbone interact. energy: -2.049 local terms energy: -244.049535 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -74.078 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: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -777.613482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.613482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.613482 (E_RNA) where: Base-Base interactions energy: -543.023 where: short stacking energy: -226.249 Base-Backbone interact. energy: 1.004 local terms energy: -235.594302 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -63.642 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: 183 Temperature: 1.050000 Total energy: -694.613396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.613396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.613396 (E_RNA) where: Base-Base interactions energy: -466.837 where: short stacking energy: -201.276 Base-Backbone interact. energy: -0.852 local terms energy: -226.925167 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -64.298 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: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -726.829559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.829559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.829559 (E_RNA) where: Base-Base interactions energy: -506.249 where: short stacking energy: -201.573 Base-Backbone interact. energy: 0.437 local terms energy: -221.017904 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -588.888540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.888540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.888540 (E_RNA) where: Base-Base interactions energy: -387.881 where: short stacking energy: -163.827 Base-Backbone interact. energy: 0.708 local terms energy: -201.715398 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -46.453 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: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -559.281659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.281659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.281659 (E_RNA) where: Base-Base interactions energy: -382.843 where: short stacking energy: -174.260 Base-Backbone interact. energy: -0.634 local terms energy: -175.804213 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -299.636306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.636306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.636306 (E_RNA) where: Base-Base interactions energy: -162.249 where: short stacking energy: -98.087 Base-Backbone interact. energy: 0.607 local terms energy: -137.994334 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -4.663 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: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -216.610290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.610290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.610290 (E_RNA) where: Base-Base interactions energy: -81.797 where: short stacking energy: -48.015 Base-Backbone interact. energy: -1.012 local terms energy: -133.801164 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -1.480 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -208.060880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.060880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.060880 (E_RNA) where: Base-Base interactions energy: -63.831 where: short stacking energy: -58.647 Base-Backbone interact. energy: -0.139 local terms energy: -144.091578 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: 3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -833.596064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.596064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.596064 (E_RNA) where: Base-Base interactions energy: -584.681 where: short stacking energy: -221.040 Base-Backbone interact. energy: 0.046 local terms energy: -248.961217 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -68.589 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: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -790.037329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.037329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.037329 (E_RNA) where: Base-Base interactions energy: -554.189 where: short stacking energy: -234.715 Base-Backbone interact. energy: -0.676 local terms energy: -235.172288 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -772.816925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.816925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.816925 (E_RNA) where: Base-Base interactions energy: -549.248 where: short stacking energy: -228.200 Base-Backbone interact. energy: 0.450 local terms energy: -224.019173 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -55.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -694.400180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.400180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.400180 (E_RNA) where: Base-Base interactions energy: -495.356 where: short stacking energy: -193.079 Base-Backbone interact. energy: 0.036 local terms energy: -199.080310 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -50.855 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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -699.952227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.952227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.952227 (E_RNA) where: Base-Base interactions energy: -487.501 where: short stacking energy: -201.498 Base-Backbone interact. energy: -1.763 local terms energy: -210.687859 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -63.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -602.070508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.070508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.070508 (E_RNA) where: Base-Base interactions energy: -405.132 where: short stacking energy: -173.550 Base-Backbone interact. energy: 3.182 local terms energy: -200.120345 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -53.760 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: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -557.435889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.435889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.435889 (E_RNA) where: Base-Base interactions energy: -367.802 where: short stacking energy: -162.934 Base-Backbone interact. energy: -1.423 local terms energy: -188.210958 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -44.971 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: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -302.387598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.387598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.387598 (E_RNA) where: Base-Base interactions energy: -147.357 where: short stacking energy: -77.569 Base-Backbone interact. energy: 2.052 local terms energy: -157.082959 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -214.437693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.437693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.437693 (E_RNA) where: Base-Base interactions energy: -74.364 where: short stacking energy: -56.305 Base-Backbone interact. energy: -0.718 local terms energy: -139.355228 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: 2.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -195.716176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.716176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.716176 (E_RNA) where: Base-Base interactions energy: -69.801 where: short stacking energy: -55.445 Base-Backbone interact. energy: -0.443 local terms energy: -125.472398 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: 8.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -844.929864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.929864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.929864 (E_RNA) where: Base-Base interactions energy: -596.590 where: short stacking energy: -220.800 Base-Backbone interact. energy: -0.842 local terms energy: -247.497352 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -65.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -780.929494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.929494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.929494 (E_RNA) where: Base-Base interactions energy: -547.421 where: short stacking energy: -213.127 Base-Backbone interact. energy: -0.332 local terms energy: -233.176957 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -60.640 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: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -759.895092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.895092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.895092 (E_RNA) where: Base-Base interactions energy: -516.795 where: short stacking energy: -224.124 Base-Backbone interact. energy: -1.208 local terms energy: -241.891839 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -727.852500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.852500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.852500 (E_RNA) where: Base-Base interactions energy: -510.989 where: short stacking energy: -208.433 Base-Backbone interact. energy: -1.896 local terms energy: -214.967616 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -58.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -656.317579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.317579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.317579 (E_RNA) where: Base-Base interactions energy: -426.862 where: short stacking energy: -192.587 Base-Backbone interact. energy: -0.854 local terms energy: -228.600695 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -64.350 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: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -646.042500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.042500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.042500 (E_RNA) where: Base-Base interactions energy: -430.309 where: short stacking energy: -180.249 Base-Backbone interact. energy: -0.232 local terms energy: -215.501925 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -53.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -605.662947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.662947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662947 (E_RNA) where: Base-Base interactions energy: -398.588 where: short stacking energy: -178.866 Base-Backbone interact. energy: -0.189 local terms energy: -206.886521 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -62.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -316.997799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.997799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.997799 (E_RNA) where: Base-Base interactions energy: -173.386 where: short stacking energy: -109.732 Base-Backbone interact. energy: -0.481 local terms energy: -143.130005 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -205.152351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.152351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.152351 (E_RNA) where: Base-Base interactions energy: -76.707 where: short stacking energy: -45.013 Base-Backbone interact. energy: -3.825 local terms energy: -124.620055 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: 10.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -186.512498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.512498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.512498 (E_RNA) where: Base-Base interactions energy: -61.052 where: short stacking energy: -55.316 Base-Backbone interact. energy: 0.351 local terms energy: -125.811464 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -847.598911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.598911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.598911 (E_RNA) where: Base-Base interactions energy: -586.999 where: short stacking energy: -224.410 Base-Backbone interact. energy: -0.606 local terms energy: -259.994109 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -62.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -802.082023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.082023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.082023 (E_RNA) where: Base-Base interactions energy: -571.914 where: short stacking energy: -219.947 Base-Backbone interact. energy: 3.126 local terms energy: -233.294026 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -68.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -735.868292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.868292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.868292 (E_RNA) where: Base-Base interactions energy: -515.513 where: short stacking energy: -199.729 Base-Backbone interact. energy: -2.335 local terms energy: -218.020816 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -56.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -730.618434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.618434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.618434 (E_RNA) where: Base-Base interactions energy: -505.576 where: short stacking energy: -201.762 Base-Backbone interact. energy: -0.432 local terms energy: -224.610131 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -58.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -638.784245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.784245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.784245 (E_RNA) where: Base-Base interactions energy: -438.446 where: short stacking energy: -179.044 Base-Backbone interact. energy: -0.711 local terms energy: -199.627865 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -51.840 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -656.744887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.744887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.744887 (E_RNA) where: Base-Base interactions energy: -445.606 where: short stacking energy: -202.879 Base-Backbone interact. energy: -1.082 local terms energy: -210.056986 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -603.948052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.948052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.948052 (E_RNA) where: Base-Base interactions energy: -388.684 where: short stacking energy: -184.704 Base-Backbone interact. energy: -0.708 local terms energy: -214.556156 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -306.945055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.945055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.945055 (E_RNA) where: Base-Base interactions energy: -139.629 where: short stacking energy: -80.839 Base-Backbone interact. energy: -0.734 local terms energy: -166.582279 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -10.561 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: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -230.633926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.633926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.633926 (E_RNA) where: Base-Base interactions energy: -97.839 where: short stacking energy: -58.591 Base-Backbone interact. energy: -0.248 local terms energy: -132.547267 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -22.378 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: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -190.830429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.830429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.830429 (E_RNA) where: Base-Base interactions energy: -58.302 where: short stacking energy: -54.033 Base-Backbone interact. energy: 0.076 local terms energy: -132.604328 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: 10.197 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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -848.023583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.023583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.023583 (E_RNA) where: Base-Base interactions energy: -590.770 where: short stacking energy: -230.651 Base-Backbone interact. energy: -0.970 local terms energy: -256.283697 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -70.885 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -808.469764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.469764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.469764 (E_RNA) where: Base-Base interactions energy: -576.392 where: short stacking energy: -238.573 Base-Backbone interact. energy: -0.024 local terms energy: -232.053475 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -67.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -729.368605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.368605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.368605 (E_RNA) where: Base-Base interactions energy: -508.052 where: short stacking energy: -202.483 Base-Backbone interact. energy: -0.082 local terms energy: -221.234925 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -56.914 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: 187 Temperature: 1.050000 Total energy: -743.040380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.040380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.040380 (E_RNA) where: Base-Base interactions energy: -511.543 where: short stacking energy: -203.455 Base-Backbone interact. energy: -0.047 local terms energy: -231.450610 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -60.898 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: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -656.479870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.479870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.479870 (E_RNA) where: Base-Base interactions energy: -450.721 where: short stacking energy: -196.040 Base-Backbone interact. energy: -1.791 local terms energy: -203.967167 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -602.280580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.280580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.280580 (E_RNA) where: Base-Base interactions energy: -400.215 where: short stacking energy: -181.863 Base-Backbone interact. energy: -0.314 local terms energy: -201.751525 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -54.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -625.510858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.510858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.510858 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -171.169 Base-Backbone interact. energy: -1.644 local terms energy: -204.397278 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -39.330 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: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -313.460605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.460605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.460605 (E_RNA) where: Base-Base interactions energy: -155.671 where: short stacking energy: -106.299 Base-Backbone interact. energy: -0.637 local terms energy: -157.152312 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -211.582402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.582402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.582402 (E_RNA) where: Base-Base interactions energy: -81.086 where: short stacking energy: -73.537 Base-Backbone interact. energy: -1.355 local terms energy: -129.142001 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: 0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -191.892226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.892226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.892226 (E_RNA) where: Base-Base interactions energy: -70.967 where: short stacking energy: -55.654 Base-Backbone interact. energy: 0.555 local terms energy: -121.479607 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: 5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -849.888748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.888748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.888748 (E_RNA) where: Base-Base interactions energy: -598.736 where: short stacking energy: -235.350 Base-Backbone interact. energy: -0.824 local terms energy: -250.328981 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -70.389 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: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -814.977522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.977522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.977522 (E_RNA) where: Base-Base interactions energy: -569.188 where: short stacking energy: -219.599 Base-Backbone interact. energy: -0.630 local terms energy: -245.159350 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -71.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -745.071829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.071829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.071829 (E_RNA) where: Base-Base interactions energy: -524.815 where: short stacking energy: -194.776 Base-Backbone interact. energy: -0.854 local terms energy: -219.403443 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -717.692822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.692822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.692822 (E_RNA) where: Base-Base interactions energy: -504.373 where: short stacking energy: -195.924 Base-Backbone interact. energy: 1.821 local terms energy: -215.140120 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -669.224520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.224520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.224520 (E_RNA) where: Base-Base interactions energy: -455.953 where: short stacking energy: -199.546 Base-Backbone interact. energy: -0.689 local terms energy: -212.581725 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -573.197608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.197608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.197608 (E_RNA) where: Base-Base interactions energy: -379.379 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.037 local terms energy: -193.781338 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -40.606 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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -572.091126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.091126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.091126 (E_RNA) where: Base-Base interactions energy: -385.136 where: short stacking energy: -151.691 Base-Backbone interact. energy: 0.304 local terms energy: -187.259387 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -288.952639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.952639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.952639 (E_RNA) where: Base-Base interactions energy: -150.425 where: short stacking energy: -79.762 Base-Backbone interact. energy: -0.540 local terms energy: -137.987888 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -210.267656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.267656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.267656 (E_RNA) where: Base-Base interactions energy: -69.926 where: short stacking energy: -58.981 Base-Backbone interact. energy: -3.541 local terms energy: -136.800624 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -193.263183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.263183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.263183 (E_RNA) where: Base-Base interactions energy: -78.863 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.960 local terms energy: -113.440122 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: 5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -838.178778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.178778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.178778 (E_RNA) where: Base-Base interactions energy: -592.671 where: short stacking energy: -232.080 Base-Backbone interact. energy: -1.434 local terms energy: -244.073186 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -65.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -794.299219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.299219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.299219 (E_RNA) where: Base-Base interactions energy: -549.190 where: short stacking energy: -224.259 Base-Backbone interact. energy: -0.453 local terms energy: -244.655885 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -748.269241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.269241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.269241 (E_RNA) where: Base-Base interactions energy: -546.850 where: short stacking energy: -219.894 Base-Backbone interact. energy: 2.947 local terms energy: -204.366097 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -60.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -739.316964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.316964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.316964 (E_RNA) where: Base-Base interactions energy: -535.496 where: short stacking energy: -194.314 Base-Backbone interact. energy: 0.164 local terms energy: -203.985617 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -50.562 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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -630.492467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.492467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.492467 (E_RNA) where: Base-Base interactions energy: -412.471 where: short stacking energy: -183.628 Base-Backbone interact. energy: -0.324 local terms energy: -217.697911 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -50.801 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: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -606.102702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.102702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102702 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -189.191 Base-Backbone interact. energy: -1.172 local terms energy: -216.997537 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -63.001 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: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -593.911086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.911086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911086 (E_RNA) where: Base-Base interactions energy: -400.071 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.742 local terms energy: -193.097861 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -315.137279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.137279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.137279 (E_RNA) where: Base-Base interactions energy: -165.029 where: short stacking energy: -84.806 Base-Backbone interact. energy: -0.827 local terms energy: -149.281808 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -11.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -194.958054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.958054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.958054 (E_RNA) where: Base-Base interactions energy: -59.152 where: short stacking energy: -55.829 Base-Backbone interact. energy: -0.317 local terms energy: -135.488806 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -201.737546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.737546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.737546 (E_RNA) where: Base-Base interactions energy: -83.041 where: short stacking energy: -53.542 Base-Backbone interact. energy: 0.741 local terms energy: -119.436728 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: 7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -828.930111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.930111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.930111 (E_RNA) where: Base-Base interactions energy: -585.968 where: short stacking energy: -226.818 Base-Backbone interact. energy: -1.184 local terms energy: -241.778404 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -63.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -789.226036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.226036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.226036 (E_RNA) where: Base-Base interactions energy: -537.994 where: short stacking energy: -224.421 Base-Backbone interact. energy: 0.633 local terms energy: -251.865217 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -71.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -761.480621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.480621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.480621 (E_RNA) where: Base-Base interactions energy: -528.228 where: short stacking energy: -197.035 Base-Backbone interact. energy: -1.687 local terms energy: -231.565620 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -736.176819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.176819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.176819 (E_RNA) where: Base-Base interactions energy: -516.762 where: short stacking energy: -184.948 Base-Backbone interact. energy: 1.309 local terms energy: -220.723394 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -677.940245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.940245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.940245 (E_RNA) where: Base-Base interactions energy: -463.338 where: short stacking energy: -200.798 Base-Backbone interact. energy: -0.659 local terms energy: -213.942939 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -65.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -573.622480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.622480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.622480 (E_RNA) where: Base-Base interactions energy: -373.735 where: short stacking energy: -162.472 Base-Backbone interact. energy: 1.664 local terms energy: -201.551117 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -611.896385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.896385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.896385 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -172.160 Base-Backbone interact. energy: -1.105 local terms energy: -183.455946 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -54.662 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: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -318.257893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.257893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.257893 (E_RNA) where: Base-Base interactions energy: -161.145 where: short stacking energy: -93.553 Base-Backbone interact. energy: -2.156 local terms energy: -154.956788 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -8.861 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: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -233.173911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.173911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.173911 (E_RNA) where: Base-Base interactions energy: -115.504 where: short stacking energy: -60.680 Base-Backbone interact. energy: -1.164 local terms energy: -116.506155 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -13.010 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: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -207.218702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.218702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.218702 (E_RNA) where: Base-Base interactions energy: -92.537 where: short stacking energy: -59.922 Base-Backbone interact. energy: -0.133 local terms energy: -114.548744 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -25.257 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: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -828.799844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.799844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.799844 (E_RNA) where: Base-Base interactions energy: -588.231 where: short stacking energy: -221.517 Base-Backbone interact. energy: -3.179 local terms energy: -237.389710 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -799.586466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.586466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.586466 (E_RNA) where: Base-Base interactions energy: -540.677 where: short stacking energy: -232.828 Base-Backbone interact. energy: -1.468 local terms energy: -257.441297 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -74.174 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: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -775.061947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.061947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.061947 (E_RNA) where: Base-Base interactions energy: -557.926 where: short stacking energy: -198.055 Base-Backbone interact. energy: -0.033 local terms energy: -217.102768 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -58.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -733.115011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.115011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.115011 (E_RNA) where: Base-Base interactions energy: -515.401 where: short stacking energy: -199.942 Base-Backbone interact. energy: -0.480 local terms energy: -217.234499 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -675.317182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.317182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.317182 (E_RNA) where: Base-Base interactions energy: -466.091 where: short stacking energy: -194.964 Base-Backbone interact. energy: -1.079 local terms energy: -208.146960 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -647.473838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.473838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.473838 (E_RNA) where: Base-Base interactions energy: -438.802 where: short stacking energy: -177.445 Base-Backbone interact. energy: 0.650 local terms energy: -209.321848 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -593.024729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.024729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.024729 (E_RNA) where: Base-Base interactions energy: -378.243 where: short stacking energy: -171.690 Base-Backbone interact. energy: -2.412 local terms energy: -212.370178 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -46.777 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -237.859807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.859807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.859807 (E_RNA) where: Base-Base interactions energy: -105.567 where: short stacking energy: -58.670 Base-Backbone interact. energy: -0.448 local terms energy: -131.845212 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: 5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -281.651547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.651547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.651547 (E_RNA) where: Base-Base interactions energy: -156.407 where: short stacking energy: -88.723 Base-Backbone interact. energy: -1.052 local terms energy: -124.192502 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: 4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -195.468804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.468804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.468804 (E_RNA) where: Base-Base interactions energy: -80.985 where: short stacking energy: -56.582 Base-Backbone interact. energy: -0.109 local terms energy: -114.375049 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -3.489 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: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -825.409151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.409151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.409151 (E_RNA) where: Base-Base interactions energy: -579.605 where: short stacking energy: -225.850 Base-Backbone interact. energy: -1.371 local terms energy: -244.433072 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -62.926 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -795.933753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.933753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.933753 (E_RNA) where: Base-Base interactions energy: -551.750 where: short stacking energy: -232.610 Base-Backbone interact. energy: -0.597 local terms energy: -243.586607 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -74.972 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: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -765.916353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.916353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.916353 (E_RNA) where: Base-Base interactions energy: -538.141 where: short stacking energy: -207.292 Base-Backbone interact. energy: -0.572 local terms energy: -227.203490 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -58.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -738.846467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.846467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.846467 (E_RNA) where: Base-Base interactions energy: -519.090 where: short stacking energy: -188.847 Base-Backbone interact. energy: -0.259 local terms energy: -219.497795 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -673.399853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.399853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.399853 (E_RNA) where: Base-Base interactions energy: -453.845 where: short stacking energy: -193.500 Base-Backbone interact. energy: -0.130 local terms energy: -219.425617 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -57.008 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: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -640.146417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.146417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.146417 (E_RNA) where: Base-Base interactions energy: -418.347 where: short stacking energy: -173.502 Base-Backbone interact. energy: -1.855 local terms energy: -219.944258 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -571.946418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.946418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.946418 (E_RNA) where: Base-Base interactions energy: -376.926 where: short stacking energy: -169.080 Base-Backbone interact. energy: 0.281 local terms energy: -195.301495 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -229.794316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.794316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.794316 (E_RNA) where: Base-Base interactions energy: -98.849 where: short stacking energy: -50.695 Base-Backbone interact. energy: -1.240 local terms energy: -129.705825 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: 9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -258.651482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.651482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.651482 (E_RNA) where: Base-Base interactions energy: -128.528 where: short stacking energy: -67.446 Base-Backbone interact. energy: -0.184 local terms energy: -129.939325 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -195.808070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.808070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.808070 (E_RNA) where: Base-Base interactions energy: -62.684 where: short stacking energy: -46.259 Base-Backbone interact. energy: 0.043 local terms energy: -133.167714 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: 10.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -839.108909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.108909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.108909 (E_RNA) where: Base-Base interactions energy: -601.859 where: short stacking energy: -231.861 Base-Backbone interact. energy: -0.820 local terms energy: -236.429731 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -769.727706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.727706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.727706 (E_RNA) where: Base-Base interactions energy: -529.699 where: short stacking energy: -196.494 Base-Backbone interact. energy: -1.269 local terms energy: -238.759908 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -57.095 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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -786.678980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.678980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.678980 (E_RNA) where: Base-Base interactions energy: -546.602 where: short stacking energy: -216.099 Base-Backbone interact. energy: -1.659 local terms energy: -238.417370 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -64.559 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: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -725.791733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.791733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.791733 (E_RNA) where: Base-Base interactions energy: -509.310 where: short stacking energy: -187.435 Base-Backbone interact. energy: -0.616 local terms energy: -215.865550 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -46.165 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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -644.967829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.967829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.967829 (E_RNA) where: Base-Base interactions energy: -430.062 where: short stacking energy: -194.623 Base-Backbone interact. energy: 0.071 local terms energy: -214.976074 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -642.784276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.784276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.784276 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -184.262 Base-Backbone interact. energy: -1.087 local terms energy: -204.121921 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -48.855 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: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -556.338457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.338457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.338457 (E_RNA) where: Base-Base interactions energy: -368.089 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.260 local terms energy: -187.989017 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -40.040 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: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -297.279475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.279475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.279475 (E_RNA) where: Base-Base interactions energy: -156.170 where: short stacking energy: -81.763 Base-Backbone interact. energy: -0.702 local terms energy: -140.408079 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -5.781 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: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -215.841898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.841898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.841898 (E_RNA) where: Base-Base interactions energy: -89.204 where: short stacking energy: -73.546 Base-Backbone interact. energy: 0.348 local terms energy: -126.986217 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: 2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -193.948217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.948217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.948217 (E_RNA) where: Base-Base interactions energy: -68.417 where: short stacking energy: -58.173 Base-Backbone interact. energy: 0.055 local terms energy: -125.586259 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -19.039 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: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -823.844575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.844575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.844575 (E_RNA) where: Base-Base interactions energy: -586.885 where: short stacking energy: -227.893 Base-Backbone interact. energy: -0.645 local terms energy: -236.314500 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -64.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -779.097921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.097921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.097921 (E_RNA) where: Base-Base interactions energy: -550.723 where: short stacking energy: -203.914 Base-Backbone interact. energy: 2.480 local terms energy: -230.854993 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -56.166 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: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -738.422992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.422992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.422992 (E_RNA) where: Base-Base interactions energy: -511.689 where: short stacking energy: -191.067 Base-Backbone interact. energy: -1.744 local terms energy: -224.989703 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -53.159 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: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -782.123747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.123747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.123747 (E_RNA) where: Base-Base interactions energy: -543.231 where: short stacking energy: -214.720 Base-Backbone interact. energy: -0.926 local terms energy: -237.966645 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -71.160 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: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -677.835450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.835450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.835450 (E_RNA) where: Base-Base interactions energy: -481.401 where: short stacking energy: -194.939 Base-Backbone interact. energy: 0.347 local terms energy: -196.781256 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -646.140100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.140100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.140100 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -180.257 Base-Backbone interact. energy: -1.230 local terms energy: -213.350994 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -51.391 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: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -592.688002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688002 (E_RNA) where: Base-Base interactions energy: -382.142 where: short stacking energy: -179.365 Base-Backbone interact. energy: -0.712 local terms energy: -209.834145 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -262.139632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.139632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.139632 (E_RNA) where: Base-Base interactions energy: -104.636 where: short stacking energy: -68.457 Base-Backbone interact. energy: -0.407 local terms energy: -157.096892 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -13.650 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: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -201.724223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.724223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.724223 (E_RNA) where: Base-Base interactions energy: -54.276 where: short stacking energy: -53.474 Base-Backbone interact. energy: -0.813 local terms energy: -146.634853 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: 7.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -197.278480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.278480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.278480 (E_RNA) where: Base-Base interactions energy: -59.001 where: short stacking energy: -58.246 Base-Backbone interact. energy: -0.364 local terms energy: -137.913524 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: 6.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -829.847468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.847468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.847468 (E_RNA) where: Base-Base interactions energy: -598.382 where: short stacking energy: -227.615 Base-Backbone interact. energy: -0.871 local terms energy: -230.593996 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -63.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -763.928687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.928687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.928687 (E_RNA) where: Base-Base interactions energy: -519.934 where: short stacking energy: -205.127 Base-Backbone interact. energy: -0.092 local terms energy: -243.902113 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -63.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -772.056797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.056797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.056797 (E_RNA) where: Base-Base interactions energy: -554.847 where: short stacking energy: -214.604 Base-Backbone interact. energy: -1.306 local terms energy: -215.903711 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -52.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -696.856050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.856050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.856050 (E_RNA) where: Base-Base interactions energy: -468.476 where: short stacking energy: -188.589 Base-Backbone interact. energy: 1.998 local terms energy: -230.378756 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -49.849 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: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -740.493476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.493476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.493476 (E_RNA) where: Base-Base interactions energy: -513.201 where: short stacking energy: -199.835 Base-Backbone interact. energy: -0.730 local terms energy: -226.562652 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -64.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -641.130140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.130140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.130140 (E_RNA) where: Base-Base interactions energy: -423.051 where: short stacking energy: -184.607 Base-Backbone interact. energy: -0.195 local terms energy: -217.883965 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -56.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -589.683519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.683519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.683519 (E_RNA) where: Base-Base interactions energy: -380.405 where: short stacking energy: -174.634 Base-Backbone interact. energy: -0.561 local terms energy: -208.716724 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -280.243881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.243881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.243881 (E_RNA) where: Base-Base interactions energy: -135.303 where: short stacking energy: -81.881 Base-Backbone interact. energy: -0.256 local terms energy: -144.684665 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -202.504781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.504781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.504781 (E_RNA) where: Base-Base interactions energy: -69.568 where: short stacking energy: -67.319 Base-Backbone interact. energy: 0.323 local terms energy: -133.259764 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -22.986 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: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -185.006660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.006660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.006660 (E_RNA) where: Base-Base interactions energy: -56.820 where: short stacking energy: -50.633 Base-Backbone interact. energy: -1.429 local terms energy: -126.757863 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: 4.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -836.512315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.512315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.512315 (E_RNA) where: Base-Base interactions energy: -589.484 where: short stacking energy: -213.409 Base-Backbone interact. energy: -0.459 local terms energy: -246.569277 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -66.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -767.767751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.767751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.767751 (E_RNA) where: Base-Base interactions energy: -540.217 where: short stacking energy: -202.300 Base-Backbone interact. energy: 1.605 local terms energy: -229.155425 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -767.485411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.485411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.485411 (E_RNA) where: Base-Base interactions energy: -532.465 where: short stacking energy: -208.310 Base-Backbone interact. energy: -2.293 local terms energy: -232.727964 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -57.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -731.564039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.564039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.564039 (E_RNA) where: Base-Base interactions energy: -532.252 where: short stacking energy: -219.840 Base-Backbone interact. energy: -2.627 local terms energy: -196.685392 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -52.342 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: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -732.970178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.970178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.970178 (E_RNA) where: Base-Base interactions energy: -520.074 where: short stacking energy: -205.640 Base-Backbone interact. energy: -0.430 local terms energy: -212.465704 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -65.175 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: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -643.922701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.922701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.922701 (E_RNA) where: Base-Base interactions energy: -428.556 where: short stacking energy: -181.961 Base-Backbone interact. energy: -0.275 local terms energy: -215.091752 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -52.380 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: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -573.995651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.995651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.995651 (E_RNA) where: Base-Base interactions energy: -369.852 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.702 local terms energy: -203.441451 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -265.002522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.002522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.002522 (E_RNA) where: Base-Base interactions energy: -123.056 where: short stacking energy: -83.342 Base-Backbone interact. energy: -0.772 local terms energy: -141.174358 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -6.622 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: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -212.973748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.973748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.973748 (E_RNA) where: Base-Base interactions energy: -76.691 where: short stacking energy: -72.340 Base-Backbone interact. energy: 0.045 local terms energy: -136.327668 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -187.288296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.288296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.288296 (E_RNA) where: Base-Base interactions energy: -70.655 where: short stacking energy: -61.342 Base-Backbone interact. energy: -0.455 local terms energy: -116.178449 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: 6.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -844.050274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.050274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.050274 (E_RNA) where: Base-Base interactions energy: -596.780 where: short stacking energy: -229.801 Base-Backbone interact. energy: -1.580 local terms energy: -245.690632 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -66.416 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: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -769.990425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.990425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.990425 (E_RNA) where: Base-Base interactions energy: -533.778 where: short stacking energy: -195.412 Base-Backbone interact. energy: -2.557 local terms energy: -233.655590 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -753.698865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.698865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.698865 (E_RNA) where: Base-Base interactions energy: -529.932 where: short stacking energy: -218.804 Base-Backbone interact. energy: -3.329 local terms energy: -220.437083 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -57.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -758.345691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.345691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.345691 (E_RNA) where: Base-Base interactions energy: -534.654 where: short stacking energy: -222.797 Base-Backbone interact. energy: 1.822 local terms energy: -225.514289 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -69.792 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: 197 Temperature: 1.100000 Total energy: -729.253948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.253948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.253948 (E_RNA) where: Base-Base interactions energy: -511.665 where: short stacking energy: -203.363 Base-Backbone interact. energy: -0.976 local terms energy: -216.612422 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -60.534 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: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -643.198289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.198289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.198289 (E_RNA) where: Base-Base interactions energy: -427.048 where: short stacking energy: -183.402 Base-Backbone interact. energy: -0.449 local terms energy: -215.701561 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -52.108 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: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -612.852402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.852402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.852402 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -177.237 Base-Backbone interact. energy: -0.012 local terms energy: -205.034111 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -43.888 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -259.478537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.478537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.478537 (E_RNA) where: Base-Base interactions energy: -112.051 where: short stacking energy: -74.991 Base-Backbone interact. energy: -0.794 local terms energy: -146.633772 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -7.624 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: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -261.909625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.909625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.909625 (E_RNA) where: Base-Base interactions energy: -125.829 where: short stacking energy: -66.607 Base-Backbone interact. energy: -0.321 local terms energy: -135.759644 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: 4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -195.298420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.298420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.298420 (E_RNA) where: Base-Base interactions energy: -63.787 where: short stacking energy: -52.539 Base-Backbone interact. energy: -1.014 local terms energy: -130.497226 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: 3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -838.660091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.660091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.660091 (E_RNA) where: Base-Base interactions energy: -595.920 where: short stacking energy: -217.274 Base-Backbone interact. energy: -0.866 local terms energy: -241.874344 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -63.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -776.389660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.389660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.389660 (E_RNA) where: Base-Base interactions energy: -547.144 where: short stacking energy: -215.376 Base-Backbone interact. energy: 0.971 local terms energy: -230.216667 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -793.855884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.855884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.855884 (E_RNA) where: Base-Base interactions energy: -555.087 where: short stacking energy: -224.821 Base-Backbone interact. energy: -0.870 local terms energy: -237.899143 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -72.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -740.386208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.386208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.386208 (E_RNA) where: Base-Base interactions energy: -529.443 where: short stacking energy: -197.528 Base-Backbone interact. energy: -1.593 local terms energy: -209.349648 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -704.011840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.011840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.011840 (E_RNA) where: Base-Base interactions energy: -476.812 where: short stacking energy: -199.840 Base-Backbone interact. energy: 1.527 local terms energy: -228.727108 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -59.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -651.194445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.194445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.194445 (E_RNA) where: Base-Base interactions energy: -445.225 where: short stacking energy: -196.722 Base-Backbone interact. energy: -0.859 local terms energy: -205.110236 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -592.435340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.435340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.435340 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.014 local terms energy: -203.365489 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -236.739335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.739335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.739335 (E_RNA) where: Base-Base interactions energy: -88.496 where: short stacking energy: -56.015 Base-Backbone interact. energy: -1.556 local terms energy: -146.687100 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -214.869239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.869239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.869239 (E_RNA) where: Base-Base interactions energy: -81.007 where: short stacking energy: -73.987 Base-Backbone interact. energy: 5.305 local terms energy: -139.166969 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -258.561483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.561483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.561483 (E_RNA) where: Base-Base interactions energy: -117.790 where: short stacking energy: -63.302 Base-Backbone interact. energy: -1.109 local terms energy: -139.662618 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -13.571 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: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -842.058029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.058029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.058029 (E_RNA) where: Base-Base interactions energy: -602.738 where: short stacking energy: -229.129 Base-Backbone interact. energy: -1.946 local terms energy: -237.374603 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -63.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -803.178938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.178938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.178938 (E_RNA) where: Base-Base interactions energy: -558.200 where: short stacking energy: -224.940 Base-Backbone interact. energy: -0.981 local terms energy: -243.997631 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -74.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -779.137170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.137170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.137170 (E_RNA) where: Base-Base interactions energy: -553.529 where: short stacking energy: -216.287 Base-Backbone interact. energy: -2.111 local terms energy: -223.496822 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -56.996 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: 199 Temperature: 1.050000 Total energy: -741.631840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.631840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.631840 (E_RNA) where: Base-Base interactions energy: -526.177 where: short stacking energy: -185.627 Base-Backbone interact. energy: 3.799 local terms energy: -219.253657 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -45.061 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: 199 Temperature: 1.100000 Total energy: -702.115288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.115288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.115288 (E_RNA) where: Base-Base interactions energy: -472.849 where: short stacking energy: -205.576 Base-Backbone interact. energy: -1.455 local terms energy: -227.811637 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -60.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -636.972654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.972654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.972654 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -179.785 Base-Backbone interact. energy: -1.440 local terms energy: -203.501323 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -54.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -596.551936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.551936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.551936 (E_RNA) where: Base-Base interactions energy: -382.519 where: short stacking energy: -173.125 Base-Backbone interact. energy: -0.203 local terms energy: -213.829130 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -53.347 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: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -229.691099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.691099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.691099 (E_RNA) where: Base-Base interactions energy: -89.346 where: short stacking energy: -70.311 Base-Backbone interact. energy: 0.339 local terms energy: -140.683777 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -209.929512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.929512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.929512 (E_RNA) where: Base-Base interactions energy: -75.674 where: short stacking energy: -70.785 Base-Backbone interact. energy: -0.506 local terms energy: -133.749630 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -253.907404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.907404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.907404 (E_RNA) where: Base-Base interactions energy: -118.630 where: short stacking energy: -67.536 Base-Backbone interact. energy: 0.096 local terms energy: -135.372973 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -20.579 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: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -831.904525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.904525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.904525 (E_RNA) where: Base-Base interactions energy: -591.033 where: short stacking energy: -210.968 Base-Backbone interact. energy: -0.162 local terms energy: -240.710101 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -806.365881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.365881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.365881 (E_RNA) where: Base-Base interactions energy: -554.665 where: short stacking energy: -226.316 Base-Backbone interact. energy: -1.814 local terms energy: -249.887620 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -74.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -763.679816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.679816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.679816 (E_RNA) where: Base-Base interactions energy: -539.114 where: short stacking energy: -202.064 Base-Backbone interact. energy: -2.053 local terms energy: -222.513185 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -740.280866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.280866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.280866 (E_RNA) where: Base-Base interactions energy: -527.080 where: short stacking energy: -199.837 Base-Backbone interact. energy: -0.170 local terms energy: -213.031455 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -53.455 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -728.343412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.343412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.343412 (E_RNA) where: Base-Base interactions energy: -497.830 where: short stacking energy: -212.134 Base-Backbone interact. energy: -1.117 local terms energy: -229.396048 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -56.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -652.677828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.677828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.677828 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -196.352 Base-Backbone interact. energy: -0.382 local terms energy: -212.262165 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -585.789256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.789256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.789256 (E_RNA) where: Base-Base interactions energy: -372.135 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.243 local terms energy: -213.410885 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -215.528557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.528557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.528557 (E_RNA) where: Base-Base interactions energy: -70.622 where: short stacking energy: -52.642 Base-Backbone interact. energy: -0.814 local terms energy: -144.092722 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: 5.446 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: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -247.867512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.867512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.867512 (E_RNA) where: Base-Base interactions energy: -117.551 where: short stacking energy: -57.312 Base-Backbone interact. energy: -0.050 local terms energy: -130.266580 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -5.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -182.980947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.980947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.980947 (E_RNA) where: Base-Base interactions energy: -54.684 where: short stacking energy: -43.264 Base-Backbone interact. energy: -0.632 local terms energy: -127.664734 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -2.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -837.680496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.680496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.680496 (E_RNA) where: Base-Base interactions energy: -596.016 where: short stacking energy: -219.900 Base-Backbone interact. energy: -0.486 local terms energy: -241.178548 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -61.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -791.112078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.112078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.112078 (E_RNA) where: Base-Base interactions energy: -553.727 where: short stacking energy: -235.398 Base-Backbone interact. energy: -1.059 local terms energy: -236.326139 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -68.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -745.405057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.405057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.405057 (E_RNA) where: Base-Base interactions energy: -513.529 where: short stacking energy: -191.636 Base-Backbone interact. energy: -1.655 local terms energy: -230.220874 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -56.996 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -719.794278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.794278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.794278 (E_RNA) where: Base-Base interactions energy: -494.983 where: short stacking energy: -208.692 Base-Backbone interact. energy: 2.235 local terms energy: -227.046308 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -707.104267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.104267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.104267 (E_RNA) where: Base-Base interactions energy: -491.497 where: short stacking energy: -186.510 Base-Backbone interact. energy: 0.413 local terms energy: -216.020749 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -53.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -628.916285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.916285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.916285 (E_RNA) where: Base-Base interactions energy: -423.272 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.878 local terms energy: -204.766192 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -51.156 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -621.769851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.769851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.769851 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -193.219 Base-Backbone interact. energy: -1.702 local terms energy: -197.458463 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -354.705320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.705320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.705320 (E_RNA) where: Base-Base interactions energy: -203.378 where: short stacking energy: -99.074 Base-Backbone interact. energy: -1.193 local terms energy: -150.135093 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -243.204509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.204509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.204509 (E_RNA) where: Base-Base interactions energy: -100.148 where: short stacking energy: -66.240 Base-Backbone interact. energy: -1.113 local terms energy: -141.942936 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -16.897 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: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -180.991367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.991367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.991367 (E_RNA) where: Base-Base interactions energy: -53.497 where: short stacking energy: -49.433 Base-Backbone interact. energy: 0.288 local terms energy: -127.783038 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: 3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -832.610813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.610813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.610813 (E_RNA) where: Base-Base interactions energy: -584.995 where: short stacking energy: -223.507 Base-Backbone interact. energy: -0.370 local terms energy: -247.246057 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -67.707 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: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -802.550661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.550661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.550661 (E_RNA) where: Base-Base interactions energy: -552.928 where: short stacking energy: -223.984 Base-Backbone interact. energy: -0.837 local terms energy: -248.786409 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -72.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -728.448282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.448282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.448282 (E_RNA) where: Base-Base interactions energy: -509.446 where: short stacking energy: -216.774 Base-Backbone interact. energy: -2.458 local terms energy: -216.543449 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -55.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -725.340594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.340594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.340594 (E_RNA) where: Base-Base interactions energy: -512.028 where: short stacking energy: -194.680 Base-Backbone interact. energy: -1.875 local terms energy: -211.437157 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -713.644597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.644597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.644597 (E_RNA) where: Base-Base interactions energy: -498.183 where: short stacking energy: -192.734 Base-Backbone interact. energy: -0.993 local terms energy: -214.468511 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -50.513 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: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -611.049633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.049633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.049633 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -180.043 Base-Backbone interact. energy: -2.370 local terms energy: -190.659140 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -51.134 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: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -591.711451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.711451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.711451 (E_RNA) where: Base-Base interactions energy: -388.651 where: short stacking energy: -176.126 Base-Backbone interact. energy: 2.116 local terms energy: -205.176655 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -380.946277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.946277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.946277 (E_RNA) where: Base-Base interactions energy: -217.199 where: short stacking energy: -97.852 Base-Backbone interact. energy: -0.530 local terms energy: -163.217314 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -199.604423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.604423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.604423 (E_RNA) where: Base-Base interactions energy: -66.583 where: short stacking energy: -59.954 Base-Backbone interact. energy: 1.278 local terms energy: -134.299367 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -17.990 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: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -209.523401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.523401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.523401 (E_RNA) where: Base-Base interactions energy: -101.747 where: short stacking energy: -60.834 Base-Backbone interact. energy: 1.811 local terms energy: -109.587620 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: 5.640 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: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -826.937073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.937073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.937073 (E_RNA) where: Base-Base interactions energy: -578.637 where: short stacking energy: -217.841 Base-Backbone interact. energy: -0.337 local terms energy: -247.962744 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -65.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -764.641968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.641968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.641968 (E_RNA) where: Base-Base interactions energy: -551.999 where: short stacking energy: -222.913 Base-Backbone interact. energy: -1.347 local terms energy: -211.295606 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -58.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -770.018258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.018258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.018258 (E_RNA) where: Base-Base interactions energy: -531.589 where: short stacking energy: -237.081 Base-Backbone interact. energy: -0.874 local terms energy: -237.555183 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -69.677 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: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -738.551131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.551131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.551131 (E_RNA) where: Base-Base interactions energy: -525.792 where: short stacking energy: -196.851 Base-Backbone interact. energy: -4.127 local terms energy: -208.632340 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -718.970142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.970142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.970142 (E_RNA) where: Base-Base interactions energy: -506.641 where: short stacking energy: -197.318 Base-Backbone interact. energy: -0.086 local terms energy: -212.242794 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -57.266 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: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -588.466188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.466188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.466188 (E_RNA) where: Base-Base interactions energy: -387.084 where: short stacking energy: -179.374 Base-Backbone interact. energy: -2.154 local terms energy: -199.228244 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -575.381119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.381119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381119 (E_RNA) where: Base-Base interactions energy: -375.203 where: short stacking energy: -165.508 Base-Backbone interact. energy: -1.583 local terms energy: -198.595807 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -41.529 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: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -364.990748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.990748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.990748 (E_RNA) where: Base-Base interactions energy: -226.323 where: short stacking energy: -104.064 Base-Backbone interact. energy: 0.944 local terms energy: -139.611667 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -15.242 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: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -236.239754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.239754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.239754 (E_RNA) where: Base-Base interactions energy: -91.571 where: short stacking energy: -80.442 Base-Backbone interact. energy: -0.991 local terms energy: -143.677583 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -191.287581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.287581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.287581 (E_RNA) where: Base-Base interactions energy: -79.661 where: short stacking energy: -64.214 Base-Backbone interact. energy: 0.103 local terms energy: -111.728833 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.395 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -834.540617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.540617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.540617 (E_RNA) where: Base-Base interactions energy: -596.926 where: short stacking energy: -225.128 Base-Backbone interact. energy: -0.468 local terms energy: -237.145866 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -63.364 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: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -774.408013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.408013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.408013 (E_RNA) where: Base-Base interactions energy: -535.138 where: short stacking energy: -218.465 Base-Backbone interact. energy: -1.472 local terms energy: -237.798185 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -789.276329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.276329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.276329 (E_RNA) where: Base-Base interactions energy: -578.034 where: short stacking energy: -214.883 Base-Backbone interact. energy: -1.547 local terms energy: -209.695472 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.876 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: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -767.249125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.249125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.249125 (E_RNA) where: Base-Base interactions energy: -517.156 where: short stacking energy: -218.106 Base-Backbone interact. energy: -0.256 local terms energy: -249.836773 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -742.774482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.774482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.774482 (E_RNA) where: Base-Base interactions energy: -528.614 where: short stacking energy: -218.259 Base-Backbone interact. energy: 1.201 local terms energy: -215.361309 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -56.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -587.807735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.807735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.807735 (E_RNA) where: Base-Base interactions energy: -391.622 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.826 local terms energy: -195.359895 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -596.207461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.207461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.207461 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -190.005 Base-Backbone interact. energy: -0.606 local terms energy: -178.646298 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -322.043726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.043726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.043726 (E_RNA) where: Base-Base interactions energy: -162.456 where: short stacking energy: -87.242 Base-Backbone interact. energy: -0.963 local terms energy: -158.624489 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -213.633870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.633870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.633870 (E_RNA) where: Base-Base interactions energy: -87.507 where: short stacking energy: -60.885 Base-Backbone interact. energy: -0.357 local terms energy: -125.769909 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: 5.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -204.598003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.598003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.598003 (E_RNA) where: Base-Base interactions energy: -68.708 where: short stacking energy: -51.857 Base-Backbone interact. energy: -1.129 local terms energy: -134.760887 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: 4.927 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: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -843.090879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.090879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.090879 (E_RNA) where: Base-Base interactions energy: -594.282 where: short stacking energy: -239.371 Base-Backbone interact. energy: 0.219 local terms energy: -249.027285 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -65.642 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: 205 Temperature: 0.950000 Total energy: -787.233096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.233096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.233096 (E_RNA) where: Base-Base interactions energy: -565.038 where: short stacking energy: -215.299 Base-Backbone interact. energy: -1.169 local terms energy: -221.025254 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -54.183 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: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -741.206392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.206392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.206392 (E_RNA) where: Base-Base interactions energy: -514.724 where: short stacking energy: -215.419 Base-Backbone interact. energy: -1.487 local terms energy: -224.995753 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -58.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -778.611855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.611855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.611855 (E_RNA) where: Base-Base interactions energy: -542.851 where: short stacking energy: -210.975 Base-Backbone interact. energy: -1.349 local terms energy: -234.411453 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -66.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -715.927810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.927810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.927810 (E_RNA) where: Base-Base interactions energy: -514.129 where: short stacking energy: -195.769 Base-Backbone interact. energy: 2.396 local terms energy: -204.194783 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -617.581909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.581909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.581909 (E_RNA) where: Base-Base interactions energy: -410.009 where: short stacking energy: -186.126 Base-Backbone interact. energy: -0.832 local terms energy: -206.740726 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -595.521879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.521879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.521879 (E_RNA) where: Base-Base interactions energy: -389.282 where: short stacking energy: -169.391 Base-Backbone interact. energy: 4.775 local terms energy: -211.014509 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -350.141522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.141522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.141522 (E_RNA) where: Base-Base interactions energy: -185.069 where: short stacking energy: -98.544 Base-Backbone interact. energy: -1.676 local terms energy: -163.395937 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -25.916 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: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -206.739610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.739610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.739610 (E_RNA) where: Base-Base interactions energy: -61.866 where: short stacking energy: -42.214 Base-Backbone interact. energy: -0.681 local terms energy: -144.193156 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: 9.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -190.069093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.069093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.069093 (E_RNA) where: Base-Base interactions energy: -78.274 where: short stacking energy: -71.528 Base-Backbone interact. energy: -1.192 local terms energy: -110.602661 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -847.191453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.191453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.191453 (E_RNA) where: Base-Base interactions energy: -598.182 where: short stacking energy: -228.355 Base-Backbone interact. energy: -1.027 local terms energy: -247.983221 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -781.920069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.920069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.920069 (E_RNA) where: Base-Base interactions energy: -555.228 where: short stacking energy: -211.886 Base-Backbone interact. energy: -1.219 local terms energy: -225.472919 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -49.778 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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -775.948260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.948260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.948260 (E_RNA) where: Base-Base interactions energy: -555.074 where: short stacking energy: -229.901 Base-Backbone interact. energy: 1.046 local terms energy: -221.920258 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -64.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -753.423442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.423442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.423442 (E_RNA) where: Base-Base interactions energy: -535.562 where: short stacking energy: -217.066 Base-Backbone interact. energy: -0.025 local terms energy: -217.836072 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -64.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -758.424473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.424473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.424473 (E_RNA) where: Base-Base interactions energy: -541.004 where: short stacking energy: -198.095 Base-Backbone interact. energy: -2.554 local terms energy: -214.866428 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -619.243747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.243747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.243747 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -188.405 Base-Backbone interact. energy: -0.488 local terms energy: -195.007528 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -567.347909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.347909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.347909 (E_RNA) where: Base-Base interactions energy: -386.807 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.591 local terms energy: -179.950184 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -35.711 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: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -310.383412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.383412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.383412 (E_RNA) where: Base-Base interactions energy: -155.013 where: short stacking energy: -86.712 Base-Backbone interact. energy: -1.082 local terms energy: -154.289041 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -29.899 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: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -213.621203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.621203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.621203 (E_RNA) where: Base-Base interactions energy: -76.573 where: short stacking energy: -69.744 Base-Backbone interact. energy: -2.866 local terms energy: -134.182467 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: 7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -209.618747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.618747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.618747 (E_RNA) where: Base-Base interactions energy: -83.083 where: short stacking energy: -59.240 Base-Backbone interact. energy: -0.403 local terms energy: -126.132709 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: 1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -839.641547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.641547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.641547 (E_RNA) where: Base-Base interactions energy: -601.586 where: short stacking energy: -225.692 Base-Backbone interact. energy: -1.747 local terms energy: -236.307976 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -65.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -779.029574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.029574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.029574 (E_RNA) where: Base-Base interactions energy: -551.012 where: short stacking energy: -219.374 Base-Backbone interact. energy: 2.813 local terms energy: -230.830764 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -58.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -783.742390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.742390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.742390 (E_RNA) where: Base-Base interactions energy: -544.324 where: short stacking energy: -217.242 Base-Backbone interact. energy: 0.818 local terms energy: -240.236902 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -68.943 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: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -743.553910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.553910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.553910 (E_RNA) where: Base-Base interactions energy: -514.521 where: short stacking energy: -195.868 Base-Backbone interact. energy: 0.045 local terms energy: -229.078353 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -711.944649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.944649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.944649 (E_RNA) where: Base-Base interactions energy: -491.710 where: short stacking energy: -195.353 Base-Backbone interact. energy: -0.500 local terms energy: -219.735015 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -620.313226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.313226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.313226 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -192.257 Base-Backbone interact. energy: -0.620 local terms energy: -199.615393 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -564.732273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.732273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.732273 (E_RNA) where: Base-Base interactions energy: -376.661 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.547 local terms energy: -187.523892 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -330.024488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.024488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.024488 (E_RNA) where: Base-Base interactions energy: -181.457 where: short stacking energy: -109.594 Base-Backbone interact. energy: 0.944 local terms energy: -149.511464 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -22.971 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: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -206.234533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.234533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.234533 (E_RNA) where: Base-Base interactions energy: -72.372 where: short stacking energy: -69.621 Base-Backbone interact. energy: -0.155 local terms energy: -133.707722 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -8.004 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: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -262.523328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.523328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.523328 (E_RNA) where: Base-Base interactions energy: -120.179 where: short stacking energy: -60.431 Base-Backbone interact. energy: -1.507 local terms energy: -140.837105 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: 2.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -839.651331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.651331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.651331 (E_RNA) where: Base-Base interactions energy: -595.242 where: short stacking energy: -233.858 Base-Backbone interact. energy: -0.591 local terms energy: -243.817635 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -62.721 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: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -779.683264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.683264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.683264 (E_RNA) where: Base-Base interactions energy: -559.496 where: short stacking energy: -210.861 Base-Backbone interact. energy: -1.259 local terms energy: -218.928269 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -786.263775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.263775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.263775 (E_RNA) where: Base-Base interactions energy: -540.248 where: short stacking energy: -224.996 Base-Backbone interact. energy: -1.565 local terms energy: -244.450349 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -72.348 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: 208 Temperature: 1.050000 Total energy: -762.979372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.979372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.979372 (E_RNA) where: Base-Base interactions energy: -525.549 where: short stacking energy: -192.838 Base-Backbone interact. energy: -1.633 local terms energy: -235.797337 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -56.788 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: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -717.014543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.014543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.014543 (E_RNA) where: Base-Base interactions energy: -514.720 where: short stacking energy: -188.520 Base-Backbone interact. energy: -1.563 local terms energy: -200.731317 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -625.057220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.057220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.057220 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -182.221 Base-Backbone interact. energy: 1.243 local terms energy: -208.781575 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -47.768 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: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -563.888388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.888388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.888388 (E_RNA) where: Base-Base interactions energy: -380.691 where: short stacking energy: -164.481 Base-Backbone interact. energy: -2.025 local terms energy: -181.172459 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -39.140 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: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -354.070913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.070913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.070913 (E_RNA) where: Base-Base interactions energy: -192.980 where: short stacking energy: -89.844 Base-Backbone interact. energy: 0.159 local terms energy: -161.250305 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -273.100897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.100897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.100897 (E_RNA) where: Base-Base interactions energy: -138.064 where: short stacking energy: -87.979 Base-Backbone interact. energy: 0.291 local terms energy: -135.327785 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -13.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -240.047662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.047662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.047662 (E_RNA) where: Base-Base interactions energy: -115.202 where: short stacking energy: -67.718 Base-Backbone interact. energy: -1.614 local terms energy: -123.232236 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -10.633 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -847.701336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.701336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.701336 (E_RNA) where: Base-Base interactions energy: -595.355 where: short stacking energy: -237.988 Base-Backbone interact. energy: -0.656 local terms energy: -251.689850 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -68.284 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: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -808.721580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.721580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.721580 (E_RNA) where: Base-Base interactions energy: -555.769 where: short stacking energy: -234.949 Base-Backbone interact. energy: -0.021 local terms energy: -252.931973 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -73.928 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: 209 Temperature: 1.000000 Total energy: -763.670182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.670182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.670182 (E_RNA) where: Base-Base interactions energy: -534.195 where: short stacking energy: -212.282 Base-Backbone interact. energy: -1.822 local terms energy: -227.653478 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -54.509 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -750.239173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.239173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.239173 (E_RNA) where: Base-Base interactions energy: -530.012 where: short stacking energy: -201.266 Base-Backbone interact. energy: -1.615 local terms energy: -218.612638 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -54.387 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: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -687.978988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.978988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.978988 (E_RNA) where: Base-Base interactions energy: -472.100 where: short stacking energy: -205.520 Base-Backbone interact. energy: 1.175 local terms energy: -217.053899 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -635.596553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.596553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.596553 (E_RNA) where: Base-Base interactions energy: -428.733 where: short stacking energy: -178.890 Base-Backbone interact. energy: 0.755 local terms energy: -207.618665 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -607.371451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.371451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.371451 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.694 local terms energy: -204.217700 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -352.652254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.652254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.652254 (E_RNA) where: Base-Base interactions energy: -191.189 where: short stacking energy: -125.317 Base-Backbone interact. energy: -0.437 local terms energy: -161.025932 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -267.415699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.415699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.415699 (E_RNA) where: Base-Base interactions energy: -132.988 where: short stacking energy: -73.496 Base-Backbone interact. energy: -0.066 local terms energy: -134.361886 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -209.170575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.170575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.170575 (E_RNA) where: Base-Base interactions energy: -87.052 where: short stacking energy: -53.774 Base-Backbone interact. energy: 2.119 local terms energy: -124.236672 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: 4.111 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: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -848.023656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.023656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.023656 (E_RNA) where: Base-Base interactions energy: -592.729 where: short stacking energy: -238.821 Base-Backbone interact. energy: -0.704 local terms energy: -254.591296 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -67.124 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: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -792.168220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.168220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.168220 (E_RNA) where: Base-Base interactions energy: -539.574 where: short stacking energy: -230.262 Base-Backbone interact. energy: -1.062 local terms energy: -251.531905 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -74.006 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: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -806.129897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.129897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.129897 (E_RNA) where: Base-Base interactions energy: -581.528 where: short stacking energy: -216.926 Base-Backbone interact. energy: -1.908 local terms energy: -222.694373 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -739.759486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.759486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.759486 (E_RNA) where: Base-Base interactions energy: -526.208 where: short stacking energy: -216.096 Base-Backbone interact. energy: 0.456 local terms energy: -214.008081 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -51.060 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: 210 Temperature: 1.100000 Total energy: -712.178438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.178438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.178438 (E_RNA) where: Base-Base interactions energy: -480.765 where: short stacking energy: -210.921 Base-Backbone interact. energy: -1.037 local terms energy: -230.377266 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -619.556276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.556276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.556276 (E_RNA) where: Base-Base interactions energy: -417.063 where: short stacking energy: -190.676 Base-Backbone interact. energy: -1.097 local terms energy: -201.396757 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -57.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -602.839900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.839900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.839900 (E_RNA) where: Base-Base interactions energy: -397.884 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.448 local terms energy: -204.507265 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -328.822142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.822142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.822142 (E_RNA) where: Base-Base interactions energy: -165.331 where: short stacking energy: -99.290 Base-Backbone interact. energy: -1.458 local terms energy: -162.032921 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -14.321 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: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -260.659892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.659892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.659892 (E_RNA) where: Base-Base interactions energy: -125.518 where: short stacking energy: -70.563 Base-Backbone interact. energy: 0.849 local terms energy: -135.991728 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: 1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -183.044359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.044359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.044359 (E_RNA) where: Base-Base interactions energy: -53.805 where: short stacking energy: -43.857 Base-Backbone interact. energy: 0.431 local terms energy: -129.670383 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: 6.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -846.298335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.298335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.298335 (E_RNA) where: Base-Base interactions energy: -593.669 where: short stacking energy: -232.926 Base-Backbone interact. energy: -0.442 local terms energy: -252.187906 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -46.140 tors. eta vs tors. theta energy: -65.760 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: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -802.357124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.357124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.357124 (E_RNA) where: Base-Base interactions energy: -579.862 where: short stacking energy: -211.798 Base-Backbone interact. energy: -1.980 local terms energy: -220.515808 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -58.372 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: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -785.180932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.180932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.180932 (E_RNA) where: Base-Base interactions energy: -543.937 where: short stacking energy: -220.404 Base-Backbone interact. energy: -0.210 local terms energy: -241.033794 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -70.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -730.269377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.269377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.269377 (E_RNA) where: Base-Base interactions energy: -524.798 where: short stacking energy: -195.811 Base-Backbone interact. energy: 1.321 local terms energy: -206.791712 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -45.263 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: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -708.311477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.311477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.311477 (E_RNA) where: Base-Base interactions energy: -488.007 where: short stacking energy: -199.481 Base-Backbone interact. energy: -0.627 local terms energy: -219.676582 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -599.371002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.371002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.371002 (E_RNA) where: Base-Base interactions energy: -393.739 where: short stacking energy: -179.684 Base-Backbone interact. energy: -1.584 local terms energy: -204.048373 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -55.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -617.245876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.245876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.245876 (E_RNA) where: Base-Base interactions energy: -418.769 where: short stacking energy: -179.697 Base-Backbone interact. energy: -0.811 local terms energy: -197.665289 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -344.026060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.026060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.026060 (E_RNA) where: Base-Base interactions energy: -186.799 where: short stacking energy: -103.991 Base-Backbone interact. energy: -1.099 local terms energy: -156.128396 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -22.817 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: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -280.762267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.762267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.762267 (E_RNA) where: Base-Base interactions energy: -124.566 where: short stacking energy: -77.198 Base-Backbone interact. energy: -0.916 local terms energy: -155.280853 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -223.964128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.964128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.964128 (E_RNA) where: Base-Base interactions energy: -109.764 where: short stacking energy: -64.508 Base-Backbone interact. energy: 1.770 local terms energy: -115.970259 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -856.390143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.390143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.390143 (E_RNA) where: Base-Base interactions energy: -605.072 where: short stacking energy: -233.781 Base-Backbone interact. energy: -1.195 local terms energy: -250.123880 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -68.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -797.185700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.185700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.185700 (E_RNA) where: Base-Base interactions energy: -574.934 where: short stacking energy: -211.295 Base-Backbone interact. energy: -0.812 local terms energy: -221.439499 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -777.588348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.588348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.588348 (E_RNA) where: Base-Base interactions energy: -545.576 where: short stacking energy: -214.859 Base-Backbone interact. energy: -1.123 local terms energy: -230.889634 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -62.759 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: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -739.994945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.994945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.994945 (E_RNA) where: Base-Base interactions energy: -517.298 where: short stacking energy: -193.868 Base-Backbone interact. energy: -0.884 local terms energy: -221.813567 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -52.549 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: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -685.407212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.407212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.407212 (E_RNA) where: Base-Base interactions energy: -473.022 where: short stacking energy: -185.066 Base-Backbone interact. energy: -1.327 local terms energy: -211.058059 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -636.001624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.001624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.001624 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -184.185 Base-Backbone interact. energy: 2.998 local terms energy: -202.569869 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -630.086541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.086541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.086541 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -191.215 Base-Backbone interact. energy: -1.091 local terms energy: -193.180767 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -336.158175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.158175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.158175 (E_RNA) where: Base-Base interactions energy: -189.762 where: short stacking energy: -116.910 Base-Backbone interact. energy: -0.261 local terms energy: -146.134349 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -15.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -248.744407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.744407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.744407 (E_RNA) where: Base-Base interactions energy: -114.635 where: short stacking energy: -53.898 Base-Backbone interact. energy: -1.730 local terms energy: -132.378926 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: 6.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -217.522536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.522536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.522536 (E_RNA) where: Base-Base interactions energy: -87.435 where: short stacking energy: -63.469 Base-Backbone interact. energy: -0.449 local terms energy: -129.639046 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -848.930518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.930518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.930518 (E_RNA) where: Base-Base interactions energy: -608.705 where: short stacking energy: -219.215 Base-Backbone interact. energy: -2.730 local terms energy: -237.495740 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -68.152 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -789.360831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.360831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.360831 (E_RNA) where: Base-Base interactions energy: -550.836 where: short stacking energy: -227.919 Base-Backbone interact. energy: -0.680 local terms energy: -237.844991 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -70.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -781.323360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.323360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.323360 (E_RNA) where: Base-Base interactions energy: -558.406 where: short stacking energy: -212.399 Base-Backbone interact. energy: -3.043 local terms energy: -219.874328 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -733.809384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.809384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.809384 (E_RNA) where: Base-Base interactions energy: -513.674 where: short stacking energy: -203.657 Base-Backbone interact. energy: 0.713 local terms energy: -220.848129 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -58.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -699.254923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.254923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.254923 (E_RNA) where: Base-Base interactions energy: -480.008 where: short stacking energy: -206.877 Base-Backbone interact. energy: -1.449 local terms energy: -217.797874 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -64.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -622.871738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.871738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.871738 (E_RNA) where: Base-Base interactions energy: -417.633 where: short stacking energy: -185.092 Base-Backbone interact. energy: -0.557 local terms energy: -204.681860 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -52.274 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: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -598.879076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.879076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.879076 (E_RNA) where: Base-Base interactions energy: -404.374 where: short stacking energy: -174.886 Base-Backbone interact. energy: -0.147 local terms energy: -194.357970 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -47.010 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: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -307.737177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.737177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.737177 (E_RNA) where: Base-Base interactions energy: -159.572 where: short stacking energy: -84.682 Base-Backbone interact. energy: -1.902 local terms energy: -146.263665 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -9.684 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: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -290.174831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.174831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.174831 (E_RNA) where: Base-Base interactions energy: -157.467 where: short stacking energy: -85.104 Base-Backbone interact. energy: -0.408 local terms energy: -132.299851 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -199.245823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.245823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.245823 (E_RNA) where: Base-Base interactions energy: -104.659 where: short stacking energy: -51.043 Base-Backbone interact. energy: 1.012 local terms energy: -95.598965 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: 12.250 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: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -853.394451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.394451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.394451 (E_RNA) where: Base-Base interactions energy: -599.307 where: short stacking energy: -237.380 Base-Backbone interact. energy: -0.514 local terms energy: -253.572731 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -791.788139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.788139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.788139 (E_RNA) where: Base-Base interactions energy: -553.893 where: short stacking energy: -229.845 Base-Backbone interact. energy: -1.106 local terms energy: -236.788340 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -70.972 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -743.740621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.740621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.740621 (E_RNA) where: Base-Base interactions energy: -524.422 where: short stacking energy: -207.729 Base-Backbone interact. energy: -0.791 local terms energy: -218.527530 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -747.592552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.592552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.592552 (E_RNA) where: Base-Base interactions energy: -533.639 where: short stacking energy: -198.336 Base-Backbone interact. energy: -2.432 local terms energy: -211.521011 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -56.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -704.344386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.344386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.344386 (E_RNA) where: Base-Base interactions energy: -476.770 where: short stacking energy: -191.701 Base-Backbone interact. energy: -0.881 local terms energy: -226.693280 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -64.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -646.536858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.536858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.536858 (E_RNA) where: Base-Base interactions energy: -434.961 where: short stacking energy: -185.905 Base-Backbone interact. energy: -0.352 local terms energy: -211.223989 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -56.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -595.356830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.356830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.356830 (E_RNA) where: Base-Base interactions energy: -407.265 where: short stacking energy: -179.978 Base-Backbone interact. energy: 0.066 local terms energy: -188.158493 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -345.492615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.492615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.492615 (E_RNA) where: Base-Base interactions energy: -187.971 where: short stacking energy: -111.940 Base-Backbone interact. energy: 1.609 local terms energy: -159.130414 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -19.379 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: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -322.765351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.765351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.765351 (E_RNA) where: Base-Base interactions energy: -186.630 where: short stacking energy: -93.737 Base-Backbone interact. energy: -2.308 local terms energy: -133.827030 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -183.909883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.909883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.909883 (E_RNA) where: Base-Base interactions energy: -72.346 where: short stacking energy: -59.102 Base-Backbone interact. energy: 2.870 local terms energy: -114.434587 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: 0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -850.015120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.015120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.015120 (E_RNA) where: Base-Base interactions energy: -599.110 where: short stacking energy: -228.296 Base-Backbone interact. energy: -1.550 local terms energy: -249.355044 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -67.113 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: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -797.813187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.813187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.813187 (E_RNA) where: Base-Base interactions energy: -556.468 where: short stacking energy: -225.761 Base-Backbone interact. energy: -0.436 local terms energy: -240.909694 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -722.604312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.604312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.604312 (E_RNA) where: Base-Base interactions energy: -501.042 where: short stacking energy: -186.387 Base-Backbone interact. energy: -1.068 local terms energy: -220.494578 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -54.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -760.501144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.501144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.501144 (E_RNA) where: Base-Base interactions energy: -529.369 where: short stacking energy: -209.382 Base-Backbone interact. energy: -1.886 local terms energy: -229.245897 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -57.334 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: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -711.716522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.716522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.716522 (E_RNA) where: Base-Base interactions energy: -483.741 where: short stacking energy: -210.269 Base-Backbone interact. energy: -0.790 local terms energy: -227.185873 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -61.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -669.918402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.918402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.918402 (E_RNA) where: Base-Base interactions energy: -455.054 where: short stacking energy: -192.576 Base-Backbone interact. energy: -0.937 local terms energy: -213.927559 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -54.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -606.407172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.407172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.407172 (E_RNA) where: Base-Base interactions energy: -384.038 where: short stacking energy: -176.835 Base-Backbone interact. energy: -1.009 local terms energy: -221.359751 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -55.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -349.661403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.661403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.661403 (E_RNA) where: Base-Base interactions energy: -199.616 where: short stacking energy: -106.675 Base-Backbone interact. energy: 1.407 local terms energy: -151.451624 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.798 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: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -326.221189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.221189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.221189 (E_RNA) where: Base-Base interactions energy: -180.079 where: short stacking energy: -101.187 Base-Backbone interact. energy: -1.262 local terms energy: -144.880170 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -20.362 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: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -216.826444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.826444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.826444 (E_RNA) where: Base-Base interactions energy: -86.999 where: short stacking energy: -56.372 Base-Backbone interact. energy: 3.067 local terms energy: -132.893819 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -19.844 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: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -837.550402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.550402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.550402 (E_RNA) where: Base-Base interactions energy: -596.415 where: short stacking energy: -228.917 Base-Backbone interact. energy: -0.001 local terms energy: -241.134208 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -65.416 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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -793.841424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.841424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.841424 (E_RNA) where: Base-Base interactions energy: -554.976 where: short stacking energy: -217.964 Base-Backbone interact. energy: -0.457 local terms energy: -238.408352 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -53.819 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -68.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -768.291798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.291798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.291798 (E_RNA) where: Base-Base interactions energy: -551.535 where: short stacking energy: -207.845 Base-Backbone interact. energy: 2.629 local terms energy: -219.385925 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -58.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -730.900316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.900316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.900316 (E_RNA) where: Base-Base interactions energy: -515.896 where: short stacking energy: -219.921 Base-Backbone interact. energy: -0.605 local terms energy: -214.399538 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -61.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -702.587053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.587053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.587053 (E_RNA) where: Base-Base interactions energy: -489.286 where: short stacking energy: -203.180 Base-Backbone interact. energy: -0.248 local terms energy: -213.053102 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -61.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -620.991933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.991933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.991933 (E_RNA) where: Base-Base interactions energy: -413.710 where: short stacking energy: -188.819 Base-Backbone interact. energy: 0.452 local terms energy: -207.734053 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -578.848439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.848439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.848439 (E_RNA) where: Base-Base interactions energy: -382.565 where: short stacking energy: -166.965 Base-Backbone interact. energy: -1.684 local terms energy: -194.598768 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -44.857 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: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -339.782538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.782538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.782538 (E_RNA) where: Base-Base interactions energy: -210.454 where: short stacking energy: -93.567 Base-Backbone interact. energy: -0.134 local terms energy: -129.194536 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -287.775759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.775759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.775759 (E_RNA) where: Base-Base interactions energy: -153.451 where: short stacking energy: -78.697 Base-Backbone interact. energy: -0.325 local terms energy: -133.999518 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -3.265 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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -211.874428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.874428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.874428 (E_RNA) where: Base-Base interactions energy: -86.477 where: short stacking energy: -63.868 Base-Backbone interact. energy: -1.117 local terms energy: -124.281202 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -843.958300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.958300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.958300 (E_RNA) where: Base-Base interactions energy: -599.608 where: short stacking energy: -228.345 Base-Backbone interact. energy: -1.584 local terms energy: -242.766720 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -70.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -782.287576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.287576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.287576 (E_RNA) where: Base-Base interactions energy: -552.231 where: short stacking energy: -221.618 Base-Backbone interact. energy: -1.605 local terms energy: -228.451149 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -56.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -785.127327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.127327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.127327 (E_RNA) where: Base-Base interactions energy: -533.967 where: short stacking energy: -228.059 Base-Backbone interact. energy: -1.778 local terms energy: -249.382626 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -72.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -747.744833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.744833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.744833 (E_RNA) where: Base-Base interactions energy: -506.313 where: short stacking energy: -204.792 Base-Backbone interact. energy: -1.762 local terms energy: -239.670252 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -60.933 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: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -683.123825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.123825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.123825 (E_RNA) where: Base-Base interactions energy: -469.683 where: short stacking energy: -197.388 Base-Backbone interact. energy: -1.318 local terms energy: -212.122805 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -61.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -619.468428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.468428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.468428 (E_RNA) where: Base-Base interactions energy: -423.137 where: short stacking energy: -183.432 Base-Backbone interact. energy: -1.114 local terms energy: -195.217742 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -536.544406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.544406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.544406 (E_RNA) where: Base-Base interactions energy: -356.713 where: short stacking energy: -144.247 Base-Backbone interact. energy: -0.244 local terms energy: -179.586740 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -403.564653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.564653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.564653 (E_RNA) where: Base-Base interactions energy: -254.155 where: short stacking energy: -117.806 Base-Backbone interact. energy: 4.825 local terms energy: -154.234549 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -294.423974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.423974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.423974 (E_RNA) where: Base-Base interactions energy: -144.885 where: short stacking energy: -84.484 Base-Backbone interact. energy: 0.164 local terms energy: -149.703486 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -8.151 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: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -199.402663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.402663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.402663 (E_RNA) where: Base-Base interactions energy: -77.849 where: short stacking energy: -69.962 Base-Backbone interact. energy: -0.463 local terms energy: -121.090689 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -844.081322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.081322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.081322 (E_RNA) where: Base-Base interactions energy: -600.485 where: short stacking energy: -238.112 Base-Backbone interact. energy: -0.150 local terms energy: -243.446310 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -69.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -795.230800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.230800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.230800 (E_RNA) where: Base-Base interactions energy: -563.232 where: short stacking energy: -224.265 Base-Backbone interact. energy: -3.398 local terms energy: -228.600606 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -775.185764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.185764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.185764 (E_RNA) where: Base-Base interactions energy: -541.283 where: short stacking energy: -216.735 Base-Backbone interact. energy: -0.344 local terms energy: -233.558703 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -66.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -772.983741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.983741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.983741 (E_RNA) where: Base-Base interactions energy: -531.444 where: short stacking energy: -220.631 Base-Backbone interact. energy: -1.344 local terms energy: -240.195821 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -72.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -642.336785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.336785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.336785 (E_RNA) where: Base-Base interactions energy: -429.324 where: short stacking energy: -199.965 Base-Backbone interact. energy: -0.227 local terms energy: -212.786402 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -53.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -653.015306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.015306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.015306 (E_RNA) where: Base-Base interactions energy: -465.170 where: short stacking energy: -186.425 Base-Backbone interact. energy: -0.520 local terms energy: -187.325633 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -48.504 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: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -565.025653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.025653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.025653 (E_RNA) where: Base-Base interactions energy: -379.185 where: short stacking energy: -172.221 Base-Backbone interact. energy: 0.423 local terms energy: -186.263523 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -319.335209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.335209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.335209 (E_RNA) where: Base-Base interactions energy: -171.309 where: short stacking energy: -79.172 Base-Backbone interact. energy: 1.510 local terms energy: -149.536178 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -330.177511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.177511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.177511 (E_RNA) where: Base-Base interactions energy: -170.256 where: short stacking energy: -79.868 Base-Backbone interact. energy: -0.321 local terms energy: -159.600876 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -187.465938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.465938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.465938 (E_RNA) where: Base-Base interactions energy: -61.470 where: short stacking energy: -45.420 Base-Backbone interact. energy: 0.239 local terms energy: -126.234496 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -17.938 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: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -836.770292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.770292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.770292 (E_RNA) where: Base-Base interactions energy: -589.589 where: short stacking energy: -234.283 Base-Backbone interact. energy: -0.964 local terms energy: -246.217240 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -66.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -799.988049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.988049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.988049 (E_RNA) where: Base-Base interactions energy: -584.614 where: short stacking energy: -229.531 Base-Backbone interact. energy: -0.375 local terms energy: -214.999601 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -62.198 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -747.455169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.455169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.455169 (E_RNA) where: Base-Base interactions energy: -517.601 where: short stacking energy: -209.408 Base-Backbone interact. energy: 3.094 local terms energy: -232.947495 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -769.866045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.866045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.866045 (E_RNA) where: Base-Base interactions energy: -540.939 where: short stacking energy: -224.194 Base-Backbone interact. energy: -0.773 local terms energy: -228.154400 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -73.897 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: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -644.233064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.233064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.233064 (E_RNA) where: Base-Base interactions energy: -430.719 where: short stacking energy: -207.779 Base-Backbone interact. energy: -0.691 local terms energy: -212.823667 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -59.485 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: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -626.666820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.666820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.666820 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -173.544 Base-Backbone interact. energy: -1.349 local terms energy: -188.872399 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -44.193 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: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -531.281377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.281377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.281377 (E_RNA) where: Base-Base interactions energy: -353.922 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.499 local terms energy: -176.860832 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -330.923198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.923198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.923198 (E_RNA) where: Base-Base interactions energy: -166.804 where: short stacking energy: -93.309 Base-Backbone interact. energy: -0.179 local terms energy: -163.940626 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -311.890983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.890983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.890983 (E_RNA) where: Base-Base interactions energy: -167.741 where: short stacking energy: -94.990 Base-Backbone interact. energy: -1.171 local terms energy: -142.979078 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -196.365626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.365626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.365626 (E_RNA) where: Base-Base interactions energy: -62.898 where: short stacking energy: -59.369 Base-Backbone interact. energy: -1.592 local terms energy: -131.875605 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -2.245 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: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -852.510305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.510305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.510305 (E_RNA) where: Base-Base interactions energy: -604.607 where: short stacking energy: -231.703 Base-Backbone interact. energy: -1.593 local terms energy: -246.310898 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -63.550 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: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -788.963345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.963345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.963345 (E_RNA) where: Base-Base interactions energy: -564.929 where: short stacking energy: -209.314 Base-Backbone interact. energy: -0.603 local terms energy: -223.431456 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -55.361 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -786.857002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.857002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.857002 (E_RNA) where: Base-Base interactions energy: -541.588 where: short stacking energy: -236.327 Base-Backbone interact. energy: -0.952 local terms energy: -244.317426 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -72.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -736.407172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.407172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.407172 (E_RNA) where: Base-Base interactions energy: -506.663 where: short stacking energy: -196.040 Base-Backbone interact. energy: -1.739 local terms energy: -228.005703 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -57.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -682.520000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.520000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.520000 (E_RNA) where: Base-Base interactions energy: -480.359 where: short stacking energy: -201.655 Base-Backbone interact. energy: -0.747 local terms energy: -201.414543 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -54.648 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: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -612.745230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.745230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.745230 (E_RNA) where: Base-Base interactions energy: -394.857 where: short stacking energy: -185.858 Base-Backbone interact. energy: -0.354 local terms energy: -217.534309 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -561.762158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.762158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762158 (E_RNA) where: Base-Base interactions energy: -359.815 where: short stacking energy: -161.959 Base-Backbone interact. energy: -1.902 local terms energy: -200.045065 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -315.974042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.974042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.974042 (E_RNA) where: Base-Base interactions energy: -159.385 where: short stacking energy: -93.688 Base-Backbone interact. energy: 1.009 local terms energy: -157.598381 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -291.967655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.967655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.967655 (E_RNA) where: Base-Base interactions energy: -152.735 where: short stacking energy: -69.578 Base-Backbone interact. energy: -1.198 local terms energy: -138.034706 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: 0.609 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -203.572326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.572326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.572326 (E_RNA) where: Base-Base interactions energy: -83.020 where: short stacking energy: -51.103 Base-Backbone interact. energy: -0.049 local terms energy: -120.503629 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: 6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -830.486117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.486117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.486117 (E_RNA) where: Base-Base interactions energy: -581.533 where: short stacking energy: -209.888 Base-Backbone interact. energy: -1.068 local terms energy: -247.884936 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -68.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -778.488509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.488509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.488509 (E_RNA) where: Base-Base interactions energy: -560.913 where: short stacking energy: -207.606 Base-Backbone interact. energy: -0.969 local terms energy: -216.606930 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -770.390532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.390532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.390532 (E_RNA) where: Base-Base interactions energy: -519.473 where: short stacking energy: -230.819 Base-Backbone interact. energy: -1.152 local terms energy: -249.765392 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -69.942 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: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -746.923767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.923767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.923767 (E_RNA) where: Base-Base interactions energy: -525.458 where: short stacking energy: -210.479 Base-Backbone interact. energy: -0.337 local terms energy: -221.128083 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -676.024584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.024584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.024584 (E_RNA) where: Base-Base interactions energy: -454.275 where: short stacking energy: -178.627 Base-Backbone interact. energy: 1.188 local terms energy: -222.938146 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -617.970989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.970989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.970989 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -184.881 Base-Backbone interact. energy: -0.626 local terms energy: -202.928081 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.578 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: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -556.382890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.382890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.382890 (E_RNA) where: Base-Base interactions energy: -359.091 where: short stacking energy: -174.909 Base-Backbone interact. energy: 0.497 local terms energy: -197.789384 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -372.210161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.210161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.210161 (E_RNA) where: Base-Base interactions energy: -201.643 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.472 local terms energy: -170.095265 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -305.353753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.353753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.353753 (E_RNA) where: Base-Base interactions energy: -177.192 where: short stacking energy: -83.437 Base-Backbone interact. energy: -1.041 local terms energy: -127.121014 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -238.854686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.854686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.854686 (E_RNA) where: Base-Base interactions energy: -103.050 where: short stacking energy: -56.827 Base-Backbone interact. energy: -0.788 local terms energy: -135.016878 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: 0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -830.331140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.331140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.331140 (E_RNA) where: Base-Base interactions energy: -589.552 where: short stacking energy: -221.058 Base-Backbone interact. energy: -2.011 local terms energy: -238.768146 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -62.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -773.818234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.818234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.818234 (E_RNA) where: Base-Base interactions energy: -543.387 where: short stacking energy: -207.464 Base-Backbone interact. energy: -1.540 local terms energy: -228.891648 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -782.296283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.296283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.296283 (E_RNA) where: Base-Base interactions energy: -526.468 where: short stacking energy: -228.233 Base-Backbone interact. energy: -0.077 local terms energy: -255.751734 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -78.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -736.023784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.023784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.023784 (E_RNA) where: Base-Base interactions energy: -523.185 where: short stacking energy: -203.428 Base-Backbone interact. energy: 0.041 local terms energy: -212.880530 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -57.653 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: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -658.121210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.121210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.121210 (E_RNA) where: Base-Base interactions energy: -446.651 where: short stacking energy: -184.490 Base-Backbone interact. energy: -1.078 local terms energy: -210.392138 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -55.403 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -634.267572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.267572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.267572 (E_RNA) where: Base-Base interactions energy: -437.508 where: short stacking energy: -167.361 Base-Backbone interact. energy: 1.033 local terms energy: -197.793044 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -40.014 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: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -549.949965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.949965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.949965 (E_RNA) where: Base-Base interactions energy: -353.601 where: short stacking energy: -157.652 Base-Backbone interact. energy: 1.826 local terms energy: -198.175192 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -41.761 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: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -316.662074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.662074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.662074 (E_RNA) where: Base-Base interactions energy: -168.477 where: short stacking energy: -90.961 Base-Backbone interact. energy: -0.453 local terms energy: -147.732113 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -315.946293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.946293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.946293 (E_RNA) where: Base-Base interactions energy: -183.961 where: short stacking energy: -95.819 Base-Backbone interact. energy: 3.484 local terms energy: -135.469459 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -4.778 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: 222 Temperature: 1.350000 Total energy: -275.929651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.929651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.929651 (E_RNA) where: Base-Base interactions energy: -132.885 where: short stacking energy: -57.230 Base-Backbone interact. energy: 0.128 local terms energy: -143.173282 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -830.866731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.866731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.866731 (E_RNA) where: Base-Base interactions energy: -589.238 where: short stacking energy: -217.857 Base-Backbone interact. energy: -0.328 local terms energy: -241.300417 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -62.796 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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -792.426100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.426100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.426100 (E_RNA) where: Base-Base interactions energy: -541.481 where: short stacking energy: -217.349 Base-Backbone interact. energy: -1.713 local terms energy: -249.231950 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -71.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -749.841015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.841015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.841015 (E_RNA) where: Base-Base interactions energy: -526.841 where: short stacking energy: -193.614 Base-Backbone interact. energy: -1.985 local terms energy: -221.014862 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -736.217013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.217013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.217013 (E_RNA) where: Base-Base interactions energy: -508.712 where: short stacking energy: -201.444 Base-Backbone interact. energy: -1.202 local terms energy: -226.303132 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -60.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -659.596188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.596188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.596188 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -191.196 Base-Backbone interact. energy: -1.813 local terms energy: -226.263306 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -58.842 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: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -663.417945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.417945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.417945 (E_RNA) where: Base-Base interactions energy: -454.255 where: short stacking energy: -192.627 Base-Backbone interact. energy: -1.655 local terms energy: -207.507261 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -544.957658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.957658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.957658 (E_RNA) where: Base-Base interactions energy: -356.768 where: short stacking energy: -150.523 Base-Backbone interact. energy: -0.908 local terms energy: -187.280961 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -32.395 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: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -353.820091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.820091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.820091 (E_RNA) where: Base-Base interactions energy: -205.981 where: short stacking energy: -101.259 Base-Backbone interact. energy: -1.920 local terms energy: -145.918995 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -17.648 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: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -294.467650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.467650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.467650 (E_RNA) where: Base-Base interactions energy: -150.172 where: short stacking energy: -69.953 Base-Backbone interact. energy: -0.618 local terms energy: -143.677467 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -261.030464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.030464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.030464 (E_RNA) where: Base-Base interactions energy: -129.053 where: short stacking energy: -72.922 Base-Backbone interact. energy: 0.323 local terms energy: -132.300895 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -21.418 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: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -839.650730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.650730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.650730 (E_RNA) where: Base-Base interactions energy: -590.992 where: short stacking energy: -225.709 Base-Backbone interact. energy: -0.441 local terms energy: -248.218319 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -64.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -779.278510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.278510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.278510 (E_RNA) where: Base-Base interactions energy: -533.216 where: short stacking energy: -220.362 Base-Backbone interact. energy: -0.429 local terms energy: -245.633766 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -741.405958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.405958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.405958 (E_RNA) where: Base-Base interactions energy: -523.696 where: short stacking energy: -206.300 Base-Backbone interact. energy: -2.155 local terms energy: -215.555819 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -769.341115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.341115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.341115 (E_RNA) where: Base-Base interactions energy: -539.206 where: short stacking energy: -217.285 Base-Backbone interact. energy: -0.932 local terms energy: -229.203429 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -60.403 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -654.656058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.656058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.656058 (E_RNA) where: Base-Base interactions energy: -425.991 where: short stacking energy: -190.704 Base-Backbone interact. energy: -1.089 local terms energy: -227.576362 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -57.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -675.367153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.367153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.367153 (E_RNA) where: Base-Base interactions energy: -469.550 where: short stacking energy: -195.871 Base-Backbone interact. energy: -1.481 local terms energy: -204.336028 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -63.606 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: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -588.115250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.115250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.115250 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.446 local terms energy: -192.159194 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -360.223483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.223483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.223483 (E_RNA) where: Base-Base interactions energy: -184.765 where: short stacking energy: -91.074 Base-Backbone interact. energy: -0.240 local terms energy: -175.218683 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -15.731 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -240.246592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.246592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.246592 (E_RNA) where: Base-Base interactions energy: -110.033 where: short stacking energy: -60.312 Base-Backbone interact. energy: 1.980 local terms energy: -132.193919 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: 3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -295.828006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.828006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.828006 (E_RNA) where: Base-Base interactions energy: -150.830 where: short stacking energy: -81.349 Base-Backbone interact. energy: 0.234 local terms energy: -145.232528 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -819.274582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.274582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.274582 (E_RNA) where: Base-Base interactions energy: -583.064 where: short stacking energy: -230.024 Base-Backbone interact. energy: -0.926 local terms energy: -235.284675 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -65.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -768.836240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.836240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.836240 (E_RNA) where: Base-Base interactions energy: -550.754 where: short stacking energy: -214.051 Base-Backbone interact. energy: -0.126 local terms energy: -217.956176 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -48.182 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: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -772.508088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.508088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.508088 (E_RNA) where: Base-Base interactions energy: -529.558 where: short stacking energy: -222.768 Base-Backbone interact. energy: -0.719 local terms energy: -242.230824 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -68.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -782.122462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.122462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.122462 (E_RNA) where: Base-Base interactions energy: -553.744 where: short stacking energy: -216.990 Base-Backbone interact. energy: -1.517 local terms energy: -226.861654 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -63.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -666.877484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.877484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.877484 (E_RNA) where: Base-Base interactions energy: -453.456 where: short stacking energy: -211.587 Base-Backbone interact. energy: -1.024 local terms energy: -212.397336 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -66.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -662.201041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.201041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.201041 (E_RNA) where: Base-Base interactions energy: -460.458 where: short stacking energy: -184.445 Base-Backbone interact. energy: -0.267 local terms energy: -201.476747 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -602.878395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.878395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.878395 (E_RNA) where: Base-Base interactions energy: -379.928 where: short stacking energy: -168.369 Base-Backbone interact. energy: -1.300 local terms energy: -221.650582 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -48.522 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: 225 Temperature: 1.250000 Total energy: -383.131866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.131866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.131866 (E_RNA) where: Base-Base interactions energy: -223.393 where: short stacking energy: -119.383 Base-Backbone interact. energy: -0.301 local terms energy: -159.437838 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -22.458 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: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -277.838637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.838637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.838637 (E_RNA) where: Base-Base interactions energy: -130.833 where: short stacking energy: -73.002 Base-Backbone interact. energy: -1.445 local terms energy: -145.560688 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -13.209 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: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -197.934275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.934275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.934275 (E_RNA) where: Base-Base interactions energy: -62.271 where: short stacking energy: -54.592 Base-Backbone interact. energy: -0.738 local terms energy: -134.925568 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.153 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: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -822.802865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.802865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.802865 (E_RNA) where: Base-Base interactions energy: -575.984 where: short stacking energy: -218.116 Base-Backbone interact. energy: -1.199 local terms energy: -245.619860 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -64.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -750.033716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.033716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.033716 (E_RNA) where: Base-Base interactions energy: -536.456 where: short stacking energy: -210.393 Base-Backbone interact. energy: 0.148 local terms energy: -213.725390 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -44.227 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: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -793.844890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.844890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.844890 (E_RNA) where: Base-Base interactions energy: -541.288 where: short stacking energy: -237.515 Base-Backbone interact. energy: -0.361 local terms energy: -252.196457 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -76.339 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: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -753.474778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.474778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.474778 (E_RNA) where: Base-Base interactions energy: -536.212 where: short stacking energy: -205.589 Base-Backbone interact. energy: -2.145 local terms energy: -215.117391 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -662.270082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.270082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.270082 (E_RNA) where: Base-Base interactions energy: -460.868 where: short stacking energy: -187.310 Base-Backbone interact. energy: 0.557 local terms energy: -201.958364 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -45.542 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: 226 Temperature: 1.150000 Total energy: -662.711673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.711673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.711673 (E_RNA) where: Base-Base interactions energy: -456.672 where: short stacking energy: -204.018 Base-Backbone interact. energy: 1.448 local terms energy: -207.487679 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -576.580759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.580759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.580759 (E_RNA) where: Base-Base interactions energy: -389.498 where: short stacking energy: -171.006 Base-Backbone interact. energy: -0.271 local terms energy: -186.811253 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -46.970 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: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -459.507379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.507379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.507379 (E_RNA) where: Base-Base interactions energy: -306.695 where: short stacking energy: -138.577 Base-Backbone interact. energy: 4.316 local terms energy: -157.128290 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -203.829474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.829474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.829474 (E_RNA) where: Base-Base interactions energy: -95.543 where: short stacking energy: -73.255 Base-Backbone interact. energy: 4.919 local terms energy: -113.205342 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -197.448502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.448502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.448502 (E_RNA) where: Base-Base interactions energy: -68.273 where: short stacking energy: -64.077 Base-Backbone interact. energy: -0.615 local terms energy: -128.560538 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -15.221 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: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -840.071509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.071509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.071509 (E_RNA) where: Base-Base interactions energy: -596.985 where: short stacking energy: -239.403 Base-Backbone interact. energy: -1.890 local terms energy: -241.195884 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -788.721058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.721058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.721058 (E_RNA) where: Base-Base interactions energy: -542.975 where: short stacking energy: -229.967 Base-Backbone interact. energy: 0.171 local terms energy: -245.917781 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -74.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -720.659863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.659863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.659863 (E_RNA) where: Base-Base interactions energy: -517.622 where: short stacking energy: -200.103 Base-Backbone interact. energy: -0.083 local terms energy: -202.954415 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -741.807299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.807299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.807299 (E_RNA) where: Base-Base interactions energy: -511.995 where: short stacking energy: -197.959 Base-Backbone interact. energy: 0.749 local terms energy: -230.561968 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -657.012491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.012491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.012491 (E_RNA) where: Base-Base interactions energy: -453.441 where: short stacking energy: -178.747 Base-Backbone interact. energy: -2.305 local terms energy: -201.266442 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -604.726310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.726310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.726310 (E_RNA) where: Base-Base interactions energy: -395.298 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.598 local terms energy: -208.830494 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -587.121062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.121062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.121062 (E_RNA) where: Base-Base interactions energy: -383.981 where: short stacking energy: -170.552 Base-Backbone interact. energy: -1.116 local terms energy: -202.024194 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -477.429925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.429925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.429925 (E_RNA) where: Base-Base interactions energy: -300.955 where: short stacking energy: -137.721 Base-Backbone interact. energy: -0.562 local terms energy: -175.912907 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -210.370806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.370806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.370806 (E_RNA) where: Base-Base interactions energy: -62.966 where: short stacking energy: -54.365 Base-Backbone interact. energy: 0.168 local terms energy: -147.572969 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: 5.463 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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -198.699653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.699653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.699653 (E_RNA) where: Base-Base interactions energy: -74.809 where: short stacking energy: -49.391 Base-Backbone interact. energy: -2.056 local terms energy: -121.834651 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: 11.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -830.972913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.972913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.972913 (E_RNA) where: Base-Base interactions energy: -586.025 where: short stacking energy: -224.435 Base-Backbone interact. energy: -0.112 local terms energy: -244.835526 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -66.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -815.094538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.094538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.094538 (E_RNA) where: Base-Base interactions energy: -564.581 where: short stacking energy: -235.060 Base-Backbone interact. energy: -0.899 local terms energy: -249.615213 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -44.396 tors. eta vs tors. theta energy: -72.082 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: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -751.646809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.646809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.646809 (E_RNA) where: Base-Base interactions energy: -513.213 where: short stacking energy: -209.762 Base-Backbone interact. energy: -2.339 local terms energy: -236.094154 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -60.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -710.569310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.569310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.569310 (E_RNA) where: Base-Base interactions energy: -504.968 where: short stacking energy: -184.979 Base-Backbone interact. energy: 3.558 local terms energy: -209.158815 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -722.575597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.575597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.575597 (E_RNA) where: Base-Base interactions energy: -502.106 where: short stacking energy: -212.478 Base-Backbone interact. energy: 1.997 local terms energy: -222.466256 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -58.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -604.402982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.402982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.402982 (E_RNA) where: Base-Base interactions energy: -403.797 where: short stacking energy: -174.669 Base-Backbone interact. energy: -0.689 local terms energy: -199.916901 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -579.975640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.975640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.975640 (E_RNA) where: Base-Base interactions energy: -377.992 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.588 local terms energy: -201.395503 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -459.681176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.681176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.681176 (E_RNA) where: Base-Base interactions energy: -280.040 where: short stacking energy: -121.864 Base-Backbone interact. energy: -2.029 local terms energy: -177.612058 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -24.648 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: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -229.437868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.437868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.437868 (E_RNA) where: Base-Base interactions energy: -91.747 where: short stacking energy: -68.952 Base-Backbone interact. energy: -0.691 local terms energy: -137.000055 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -210.955884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.955884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.955884 (E_RNA) where: Base-Base interactions energy: -74.778 where: short stacking energy: -54.195 Base-Backbone interact. energy: -1.240 local terms energy: -134.938044 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: 4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -842.186589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.186589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.186589 (E_RNA) where: Base-Base interactions energy: -586.736 where: short stacking energy: -218.257 Base-Backbone interact. energy: -1.009 local terms energy: -254.441642 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -67.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -797.745534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.745534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.745534 (E_RNA) where: Base-Base interactions energy: -550.350 where: short stacking energy: -231.524 Base-Backbone interact. energy: -0.995 local terms energy: -246.400948 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -64.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -794.456710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.456710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.456710 (E_RNA) where: Base-Base interactions energy: -551.834 where: short stacking energy: -226.432 Base-Backbone interact. energy: -0.753 local terms energy: -241.869889 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -65.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -725.339662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.339662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.339662 (E_RNA) where: Base-Base interactions energy: -509.691 where: short stacking energy: -191.302 Base-Backbone interact. energy: -0.609 local terms energy: -215.039443 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -697.562819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.562819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.562819 (E_RNA) where: Base-Base interactions energy: -477.550 where: short stacking energy: -197.124 Base-Backbone interact. energy: -0.578 local terms energy: -219.434502 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -56.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -566.094640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.094640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.094640 (E_RNA) where: Base-Base interactions energy: -376.643 where: short stacking energy: -181.020 Base-Backbone interact. energy: -0.324 local terms energy: -189.127985 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -575.511338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.511338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.511338 (E_RNA) where: Base-Base interactions energy: -399.747 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.414 local terms energy: -175.351277 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -450.184009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.184009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.184009 (E_RNA) where: Base-Base interactions energy: -277.795 where: short stacking energy: -126.212 Base-Backbone interact. energy: 0.258 local terms energy: -172.646849 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -24.951 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: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -214.902458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.902458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.902458 (E_RNA) where: Base-Base interactions energy: -78.342 where: short stacking energy: -66.634 Base-Backbone interact. energy: -0.834 local terms energy: -135.727048 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -205.728940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.728940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.728940 (E_RNA) where: Base-Base interactions energy: -97.861 where: short stacking energy: -70.861 Base-Backbone interact. energy: 2.508 local terms energy: -110.375873 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -9.431 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: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -832.459683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.459683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.459683 (E_RNA) where: Base-Base interactions energy: -597.327 where: short stacking energy: -240.744 Base-Backbone interact. energy: -0.315 local terms energy: -234.817139 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -66.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -795.725256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.725256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.725256 (E_RNA) where: Base-Base interactions energy: -557.508 where: short stacking energy: -215.843 Base-Backbone interact. energy: -0.563 local terms energy: -237.653909 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -66.640 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: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -797.471085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.471085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.471085 (E_RNA) where: Base-Base interactions energy: -530.249 where: short stacking energy: -226.319 Base-Backbone interact. energy: 0.204 local terms energy: -267.425886 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -74.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -734.408761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.408761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.408761 (E_RNA) where: Base-Base interactions energy: -515.535 where: short stacking energy: -196.747 Base-Backbone interact. energy: -0.557 local terms energy: -218.316612 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -695.471085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.471085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.471085 (E_RNA) where: Base-Base interactions energy: -478.542 where: short stacking energy: -183.510 Base-Backbone interact. energy: -0.878 local terms energy: -216.050993 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -54.833 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: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -623.652977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.652977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.652977 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -187.544 Base-Backbone interact. energy: -1.466 local terms energy: -212.608199 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -61.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -589.006976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.006976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.006976 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.545 local terms energy: -189.688048 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -43.128 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: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -433.196425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.196425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.196425 (E_RNA) where: Base-Base interactions energy: -271.791 where: short stacking energy: -126.018 Base-Backbone interact. energy: -1.649 local terms energy: -159.756240 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -240.741960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.741960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.741960 (E_RNA) where: Base-Base interactions energy: -111.648 where: short stacking energy: -59.865 Base-Backbone interact. energy: 2.600 local terms energy: -131.694499 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -19.356 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: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -195.726274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.726274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.726274 (E_RNA) where: Base-Base interactions energy: -76.121 where: short stacking energy: -56.077 Base-Backbone interact. energy: 1.006 local terms energy: -120.611235 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -842.561445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.561445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.561445 (E_RNA) where: Base-Base interactions energy: -589.148 where: short stacking energy: -232.193 Base-Backbone interact. energy: -1.021 local terms energy: -252.391906 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -68.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -804.050690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.050690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.050690 (E_RNA) where: Base-Base interactions energy: -557.459 where: short stacking energy: -238.959 Base-Backbone interact. energy: -0.701 local terms energy: -245.890437 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -74.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -774.340797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.340797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.340797 (E_RNA) where: Base-Base interactions energy: -548.164 where: short stacking energy: -219.142 Base-Backbone interact. energy: 0.733 local terms energy: -226.909728 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -63.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -726.376624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.376624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.376624 (E_RNA) where: Base-Base interactions energy: -513.577 where: short stacking energy: -186.673 Base-Backbone interact. energy: -1.585 local terms energy: -211.214459 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -46.784 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: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -678.521180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.521180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.521180 (E_RNA) where: Base-Base interactions energy: -466.682 where: short stacking energy: -188.361 Base-Backbone interact. energy: -0.254 local terms energy: -211.585310 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -618.925724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.925724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.925724 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -199.305 Base-Backbone interact. energy: 1.217 local terms energy: -214.971694 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -63.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -562.029966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.029966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.029966 (E_RNA) where: Base-Base interactions energy: -374.711 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.718 local terms energy: -186.600557 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -428.450341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.450341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.450341 (E_RNA) where: Base-Base interactions energy: -263.810 where: short stacking energy: -108.481 Base-Backbone interact. energy: 0.390 local terms energy: -165.029982 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -223.077654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.077654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.077654 (E_RNA) where: Base-Base interactions energy: -94.756 where: short stacking energy: -52.551 Base-Backbone interact. energy: -0.778 local terms energy: -127.544156 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: 8.971 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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -227.504093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.504093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.504093 (E_RNA) where: Base-Base interactions energy: -101.100 where: short stacking energy: -50.996 Base-Backbone interact. energy: -0.814 local terms energy: -125.590395 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: 6.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -832.280935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.280935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.280935 (E_RNA) where: Base-Base interactions energy: -578.642 where: short stacking energy: -228.920 Base-Backbone interact. energy: -1.187 local terms energy: -252.452042 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -70.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -804.757683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.757683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.757683 (E_RNA) where: Base-Base interactions energy: -561.180 where: short stacking energy: -231.216 Base-Backbone interact. energy: -1.671 local terms energy: -241.906506 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -71.725 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: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -779.542408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.542408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.542408 (E_RNA) where: Base-Base interactions energy: -543.812 where: short stacking energy: -226.669 Base-Backbone interact. energy: -1.216 local terms energy: -234.514149 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -68.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -737.214102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.214102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.214102 (E_RNA) where: Base-Base interactions energy: -518.015 where: short stacking energy: -200.091 Base-Backbone interact. energy: 0.288 local terms energy: -219.487850 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -678.847053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.847053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.847053 (E_RNA) where: Base-Base interactions energy: -469.513 where: short stacking energy: -185.398 Base-Backbone interact. energy: -0.086 local terms energy: -209.248708 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -50.059 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: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -637.477449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.477449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.477449 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -191.657 Base-Backbone interact. energy: -0.264 local terms energy: -213.805023 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -584.894944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.894944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894944 (E_RNA) where: Base-Base interactions energy: -396.234 where: short stacking energy: -171.929 Base-Backbone interact. energy: -0.143 local terms energy: -188.517674 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -366.295323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.295323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.295323 (E_RNA) where: Base-Base interactions energy: -228.947 where: short stacking energy: -92.071 Base-Backbone interact. energy: -0.376 local terms energy: -136.972375 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -270.420539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.420539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.420539 (E_RNA) where: Base-Base interactions energy: -121.529 where: short stacking energy: -76.957 Base-Backbone interact. energy: 1.214 local terms energy: -150.105621 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -6.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -197.869646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.869646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.869646 (E_RNA) where: Base-Base interactions energy: -59.266 where: short stacking energy: -50.127 Base-Backbone interact. energy: -0.652 local terms energy: -137.952315 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: 8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -826.136441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.136441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.136441 (E_RNA) where: Base-Base interactions energy: -592.000 where: short stacking energy: -228.599 Base-Backbone interact. energy: -0.281 local terms energy: -233.855898 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -67.853 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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -791.749965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.749965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.749965 (E_RNA) where: Base-Base interactions energy: -529.494 where: short stacking energy: -230.229 Base-Backbone interact. energy: -0.455 local terms energy: -261.801102 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -75.354 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: 233 Temperature: 1.000000 Total energy: -760.208308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.208308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.208308 (E_RNA) where: Base-Base interactions energy: -518.035 where: short stacking energy: -221.220 Base-Backbone interact. energy: -0.339 local terms energy: -241.834676 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -60.308 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: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -740.779005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.779005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.779005 (E_RNA) where: Base-Base interactions energy: -529.817 where: short stacking energy: -199.736 Base-Backbone interact. energy: -0.579 local terms energy: -210.383650 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -50.792 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: 233 Temperature: 1.100000 Total energy: -691.248047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.248047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.248047 (E_RNA) where: Base-Base interactions energy: -470.969 where: short stacking energy: -192.273 Base-Backbone interact. energy: -1.256 local terms energy: -219.024006 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -51.501 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: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -622.696686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.696686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.696686 (E_RNA) where: Base-Base interactions energy: -416.433 where: short stacking energy: -176.497 Base-Backbone interact. energy: 0.255 local terms energy: -206.518600 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -516.221500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.221500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.221500 (E_RNA) where: Base-Base interactions energy: -334.510 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.966 local terms energy: -180.746033 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -40.116 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: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -395.962390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.962390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.962390 (E_RNA) where: Base-Base interactions energy: -220.878 where: short stacking energy: -122.113 Base-Backbone interact. energy: -0.208 local terms energy: -174.876519 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -239.219270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.219270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.219270 (E_RNA) where: Base-Base interactions energy: -81.866 where: short stacking energy: -50.071 Base-Backbone interact. energy: -1.384 local terms energy: -155.969371 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -210.925266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.925266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.925266 (E_RNA) where: Base-Base interactions energy: -91.323 where: short stacking energy: -66.048 Base-Backbone interact. energy: 0.541 local terms energy: -120.143480 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: 2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -833.297877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.297877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.297877 (E_RNA) where: Base-Base interactions energy: -589.855 where: short stacking energy: -231.112 Base-Backbone interact. energy: 2.534 local terms energy: -245.976761 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -69.560 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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -802.779396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.779396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.779396 (E_RNA) where: Base-Base interactions energy: -537.750 where: short stacking energy: -225.767 Base-Backbone interact. energy: -1.432 local terms energy: -263.597539 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -77.374 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: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -775.377903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.377903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.377903 (E_RNA) where: Base-Base interactions energy: -536.757 where: short stacking energy: -231.863 Base-Backbone interact. energy: -2.523 local terms energy: -236.098171 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -67.315 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -755.531106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.531106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.531106 (E_RNA) where: Base-Base interactions energy: -534.727 where: short stacking energy: -206.619 Base-Backbone interact. energy: 0.132 local terms energy: -220.936985 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -695.472415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.472415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.472415 (E_RNA) where: Base-Base interactions energy: -482.682 where: short stacking energy: -197.230 Base-Backbone interact. energy: 0.353 local terms energy: -213.143107 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -56.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -620.837881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.837881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.837881 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -193.247 Base-Backbone interact. energy: -0.609 local terms energy: -226.680682 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -59.054 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -493.460252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.460252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.460252 (E_RNA) where: Base-Base interactions energy: -293.268 where: short stacking energy: -133.433 Base-Backbone interact. energy: -0.904 local terms energy: -199.288390 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -34.473 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: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -391.648162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.648162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.648162 (E_RNA) where: Base-Base interactions energy: -225.110 where: short stacking energy: -118.579 Base-Backbone interact. energy: -1.473 local terms energy: -165.064587 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -206.561684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.561684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.561684 (E_RNA) where: Base-Base interactions energy: -65.167 where: short stacking energy: -49.521 Base-Backbone interact. energy: -1.851 local terms energy: -139.543607 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: 7.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -209.843394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.843394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.843394 (E_RNA) where: Base-Base interactions energy: -82.173 where: short stacking energy: -46.013 Base-Backbone interact. energy: 0.114 local terms energy: -127.785191 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: 12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -846.584647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.584647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.584647 (E_RNA) where: Base-Base interactions energy: -615.131 where: short stacking energy: -239.393 Base-Backbone interact. energy: -0.960 local terms energy: -230.494184 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -64.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -796.827828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.827828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.827828 (E_RNA) where: Base-Base interactions energy: -551.270 where: short stacking energy: -231.783 Base-Backbone interact. energy: -1.657 local terms energy: -243.900422 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -69.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -783.183775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.183775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.183775 (E_RNA) where: Base-Base interactions energy: -539.979 where: short stacking energy: -223.254 Base-Backbone interact. energy: -1.369 local terms energy: -241.835287 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -73.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -737.925526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.925526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.925526 (E_RNA) where: Base-Base interactions energy: -531.084 where: short stacking energy: -206.129 Base-Backbone interact. energy: 0.232 local terms energy: -207.073835 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -56.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -689.439616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.439616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.439616 (E_RNA) where: Base-Base interactions energy: -473.052 where: short stacking energy: -207.804 Base-Backbone interact. energy: -0.893 local terms energy: -215.494302 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -634.151791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.151791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.151791 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -191.930 Base-Backbone interact. energy: 1.733 local terms energy: -212.330259 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -497.579100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.579100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.579100 (E_RNA) where: Base-Base interactions energy: -304.997 where: short stacking energy: -145.688 Base-Backbone interact. energy: 1.230 local terms energy: -193.811516 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -213.851228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.851228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.851228 (E_RNA) where: Base-Base interactions energy: -75.281 where: short stacking energy: -53.844 Base-Backbone interact. energy: -1.861 local terms energy: -136.708910 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: 3.187 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: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -355.601765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.601765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.601765 (E_RNA) where: Base-Base interactions energy: -206.772 where: short stacking energy: -101.800 Base-Backbone interact. energy: -1.133 local terms energy: -147.696774 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -198.487287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.487287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.487287 (E_RNA) where: Base-Base interactions energy: -71.754 where: short stacking energy: -56.990 Base-Backbone interact. energy: -0.580 local terms energy: -126.153734 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: 6.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -855.424520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.424520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.424520 (E_RNA) where: Base-Base interactions energy: -616.324 where: short stacking energy: -231.873 Base-Backbone interact. energy: 0.661 local terms energy: -239.761397 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -64.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -768.747385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.747385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.747385 (E_RNA) where: Base-Base interactions energy: -542.186 where: short stacking energy: -227.898 Base-Backbone interact. energy: -0.750 local terms energy: -225.811467 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -788.174905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.174905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.174905 (E_RNA) where: Base-Base interactions energy: -532.742 where: short stacking energy: -222.903 Base-Backbone interact. energy: -1.241 local terms energy: -254.191530 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -74.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -732.087455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.087455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.087455 (E_RNA) where: Base-Base interactions energy: -512.034 where: short stacking energy: -190.867 Base-Backbone interact. energy: -1.170 local terms energy: -218.883608 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -48.820 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: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -686.610833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.610833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.610833 (E_RNA) where: Base-Base interactions energy: -470.354 where: short stacking energy: -205.722 Base-Backbone interact. energy: -1.120 local terms energy: -215.136879 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -634.779542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.779542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.779542 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -194.874 Base-Backbone interact. energy: -0.154 local terms energy: -208.202125 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -58.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -516.702472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.702472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.702472 (E_RNA) where: Base-Base interactions energy: -321.682 where: short stacking energy: -158.340 Base-Backbone interact. energy: 2.045 local terms energy: -197.065391 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -39.812 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: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -215.618906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.618906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.618906 (E_RNA) where: Base-Base interactions energy: -66.106 where: short stacking energy: -57.765 Base-Backbone interact. energy: 0.748 local terms energy: -150.260957 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: 4.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -357.329309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.329309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.329309 (E_RNA) where: Base-Base interactions energy: -197.600 where: short stacking energy: -112.758 Base-Backbone interact. energy: -0.994 local terms energy: -158.735214 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -199.987694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.987694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.987694 (E_RNA) where: Base-Base interactions energy: -85.448 where: short stacking energy: -72.558 Base-Backbone interact. energy: -1.564 local terms energy: -112.975185 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: 4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -820.148885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.148885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.148885 (E_RNA) where: Base-Base interactions energy: -573.209 where: short stacking energy: -226.092 Base-Backbone interact. energy: -0.079 local terms energy: -246.860330 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -62.796 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: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -789.530777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.530777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.530777 (E_RNA) where: Base-Base interactions energy: -549.801 where: short stacking energy: -225.116 Base-Backbone interact. energy: -3.098 local terms energy: -236.631974 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -74.546 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: 237 Temperature: 1.000000 Total energy: -764.642200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.642200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.642200 (E_RNA) where: Base-Base interactions energy: -537.257 where: short stacking energy: -223.709 Base-Backbone interact. energy: 2.734 local terms energy: -230.119075 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -60.737 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: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -723.449712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.449712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.449712 (E_RNA) where: Base-Base interactions energy: -518.113 where: short stacking energy: -191.483 Base-Backbone interact. energy: -0.398 local terms energy: -204.938615 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -40.590 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -649.425866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.425866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.425866 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -179.957 Base-Backbone interact. energy: -0.969 local terms energy: -203.972184 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -614.307378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.307378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.307378 (E_RNA) where: Base-Base interactions energy: -416.557 where: short stacking energy: -185.734 Base-Backbone interact. energy: -0.781 local terms energy: -196.969210 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -46.472 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: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -532.386669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.386669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.386669 (E_RNA) where: Base-Base interactions energy: -345.949 where: short stacking energy: -164.459 Base-Backbone interact. energy: 0.793 local terms energy: -187.230366 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -47.244 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: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -435.009279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.009279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.009279 (E_RNA) where: Base-Base interactions energy: -275.533 where: short stacking energy: -109.810 Base-Backbone interact. energy: -1.319 local terms energy: -158.156739 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -205.874314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.874314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.874314 (E_RNA) where: Base-Base interactions energy: -92.185 where: short stacking energy: -49.984 Base-Backbone interact. energy: 3.274 local terms energy: -116.963057 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: 5.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -206.327950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.327950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.327950 (E_RNA) where: Base-Base interactions energy: -66.674 where: short stacking energy: -48.844 Base-Backbone interact. energy: 0.274 local terms energy: -139.927570 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -839.655900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.655900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.655900 (E_RNA) where: Base-Base interactions energy: -582.760 where: short stacking energy: -233.887 Base-Backbone interact. energy: 0.931 local terms energy: -257.826791 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -65.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -789.031208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.031208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.031208 (E_RNA) where: Base-Base interactions energy: -539.809 where: short stacking energy: -228.238 Base-Backbone interact. energy: 1.387 local terms energy: -250.608846 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -71.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -744.835620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.835620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.835620 (E_RNA) where: Base-Base interactions energy: -548.553 where: short stacking energy: -192.102 Base-Backbone interact. energy: 1.938 local terms energy: -198.219943 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -755.359904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.359904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.359904 (E_RNA) where: Base-Base interactions energy: -524.946 where: short stacking energy: -215.845 Base-Backbone interact. energy: 2.689 local terms energy: -233.103177 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -668.363702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.363702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.363702 (E_RNA) where: Base-Base interactions energy: -435.952 where: short stacking energy: -194.159 Base-Backbone interact. energy: 2.568 local terms energy: -234.979873 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -633.332378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.332378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.332378 (E_RNA) where: Base-Base interactions energy: -442.259 where: short stacking energy: -173.104 Base-Backbone interact. energy: 1.550 local terms energy: -192.623760 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -489.281266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.281266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.281266 (E_RNA) where: Base-Base interactions energy: -311.683 where: short stacking energy: -141.943 Base-Backbone interact. energy: -1.006 local terms energy: -176.592119 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -457.378566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.378566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.378566 (E_RNA) where: Base-Base interactions energy: -278.390 where: short stacking energy: -110.088 Base-Backbone interact. energy: -1.401 local terms energy: -177.587500 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -219.651440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.651440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.651440 (E_RNA) where: Base-Base interactions energy: -104.992 where: short stacking energy: -73.287 Base-Backbone interact. energy: 2.419 local terms energy: -117.078456 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -16.827 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: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -196.558267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.558267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.558267 (E_RNA) where: Base-Base interactions energy: -54.488 where: short stacking energy: -40.228 Base-Backbone interact. energy: 1.517 local terms energy: -143.587192 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -842.208558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.208558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.208558 (E_RNA) where: Base-Base interactions energy: -593.847 where: short stacking energy: -224.745 Base-Backbone interact. energy: -1.940 local terms energy: -246.421147 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -64.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -793.156336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.156336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.156336 (E_RNA) where: Base-Base interactions energy: -549.329 where: short stacking energy: -238.458 Base-Backbone interact. energy: -0.166 local terms energy: -243.661659 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -72.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -752.061071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.061071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.061071 (E_RNA) where: Base-Base interactions energy: -528.397 where: short stacking energy: -199.212 Base-Backbone interact. energy: -1.022 local terms energy: -222.642437 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -748.527709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.527709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.527709 (E_RNA) where: Base-Base interactions energy: -519.744 where: short stacking energy: -210.187 Base-Backbone interact. energy: -1.850 local terms energy: -226.934549 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -62.676 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -699.820384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.820384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.820384 (E_RNA) where: Base-Base interactions energy: -469.155 where: short stacking energy: -200.253 Base-Backbone interact. energy: -1.852 local terms energy: -228.812680 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -60.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -659.489458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.489458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.489458 (E_RNA) where: Base-Base interactions energy: -453.388 where: short stacking energy: -177.111 Base-Backbone interact. energy: -0.915 local terms energy: -205.186422 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -528.836455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.836455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.836455 (E_RNA) where: Base-Base interactions energy: -328.278 where: short stacking energy: -160.518 Base-Backbone interact. energy: -1.146 local terms energy: -199.412984 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -34.545 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: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -435.621940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.621940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.621940 (E_RNA) where: Base-Base interactions energy: -273.335 where: short stacking energy: -105.691 Base-Backbone interact. energy: 0.143 local terms energy: -162.430688 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -17.975 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: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -206.271351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.271351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.271351 (E_RNA) where: Base-Base interactions energy: -74.928 where: short stacking energy: -69.756 Base-Backbone interact. energy: 0.313 local terms energy: -131.657015 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -197.160677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.160677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.160677 (E_RNA) where: Base-Base interactions energy: -68.958 where: short stacking energy: -64.131 Base-Backbone interact. energy: 2.343 local terms energy: -130.545705 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -18.814 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: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -836.498282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.498282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.498282 (E_RNA) where: Base-Base interactions energy: -578.091 where: short stacking energy: -225.414 Base-Backbone interact. energy: -1.398 local terms energy: -257.009810 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -42.573 tors. eta vs tors. theta energy: -67.836 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: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -796.022514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.022514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.022514 (E_RNA) where: Base-Base interactions energy: -543.294 where: short stacking energy: -223.155 Base-Backbone interact. energy: -0.620 local terms energy: -252.108482 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -73.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -772.239559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.239559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.239559 (E_RNA) where: Base-Base interactions energy: -542.648 where: short stacking energy: -219.984 Base-Backbone interact. energy: -1.500 local terms energy: -228.091935 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -60.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -734.931302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.931302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.931302 (E_RNA) where: Base-Base interactions energy: -523.345 where: short stacking energy: -197.010 Base-Backbone interact. energy: 0.276 local terms energy: -211.862166 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -53.776 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: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -701.493986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.493986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.493986 (E_RNA) where: Base-Base interactions energy: -467.693 where: short stacking energy: -206.071 Base-Backbone interact. energy: -0.990 local terms energy: -232.811499 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -70.548 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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -652.071734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.071734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.071734 (E_RNA) where: Base-Base interactions energy: -440.732 where: short stacking energy: -174.869 Base-Backbone interact. energy: -0.519 local terms energy: -210.819782 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -526.545165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.545165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.545165 (E_RNA) where: Base-Base interactions energy: -339.678 where: short stacking energy: -176.417 Base-Backbone interact. energy: 2.305 local terms energy: -189.171977 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -47.174 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: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -480.997395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.997395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.997395 (E_RNA) where: Base-Base interactions energy: -297.278 where: short stacking energy: -140.882 Base-Backbone interact. energy: -1.006 local terms energy: -182.713979 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -26.963 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: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -195.049814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.049814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.049814 (E_RNA) where: Base-Base interactions energy: -73.314 where: short stacking energy: -58.123 Base-Backbone interact. energy: 2.134 local terms energy: -123.869667 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: 1.090 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -190.486806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.486806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.486806 (E_RNA) where: Base-Base interactions energy: -65.916 where: short stacking energy: -40.783 Base-Backbone interact. energy: -0.123 local terms energy: -124.447558 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -23.579 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: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -839.303737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.303737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.303737 (E_RNA) where: Base-Base interactions energy: -599.856 where: short stacking energy: -228.590 Base-Backbone interact. energy: -0.641 local terms energy: -238.807298 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -68.329 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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -776.685613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.685613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.685613 (E_RNA) where: Base-Base interactions energy: -535.833 where: short stacking energy: -224.028 Base-Backbone interact. energy: -1.285 local terms energy: -239.567817 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -61.275 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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -770.176260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.176260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.176260 (E_RNA) where: Base-Base interactions energy: -530.909 where: short stacking energy: -229.592 Base-Backbone interact. energy: -0.841 local terms energy: -238.426262 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -73.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -723.708441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.708441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.708441 (E_RNA) where: Base-Base interactions energy: -520.186 where: short stacking energy: -201.765 Base-Backbone interact. energy: -0.836 local terms energy: -202.686628 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -646.281333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.281333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.281333 (E_RNA) where: Base-Base interactions energy: -443.544 where: short stacking energy: -192.489 Base-Backbone interact. energy: -0.995 local terms energy: -201.742460 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -612.087833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.087833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.087833 (E_RNA) where: Base-Base interactions energy: -424.296 where: short stacking energy: -164.346 Base-Backbone interact. energy: 0.151 local terms energy: -187.943395 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -514.478917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.478917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.478917 (E_RNA) where: Base-Base interactions energy: -322.612 where: short stacking energy: -151.941 Base-Backbone interact. energy: 0.580 local terms energy: -192.447181 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -502.217558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.217558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.217558 (E_RNA) where: Base-Base interactions energy: -316.129 where: short stacking energy: -121.485 Base-Backbone interact. energy: 0.080 local terms energy: -186.168878 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -209.385191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.385191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.385191 (E_RNA) where: Base-Base interactions energy: -87.625 where: short stacking energy: -63.943 Base-Backbone interact. energy: -0.362 local terms energy: -121.398919 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: 8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -203.167649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.167649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.167649 (E_RNA) where: Base-Base interactions energy: -87.258 where: short stacking energy: -47.951 Base-Backbone interact. energy: 0.183 local terms energy: -116.093187 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: 14.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -836.694066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.694066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.694066 (E_RNA) where: Base-Base interactions energy: -588.997 where: short stacking energy: -219.075 Base-Backbone interact. energy: -0.905 local terms energy: -246.791815 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -60.031 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: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -778.310172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.310172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.310172 (E_RNA) where: Base-Base interactions energy: -543.411 where: short stacking energy: -221.404 Base-Backbone interact. energy: -0.728 local terms energy: -234.171134 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -772.167098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.167098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.167098 (E_RNA) where: Base-Base interactions energy: -534.359 where: short stacking energy: -218.277 Base-Backbone interact. energy: -0.998 local terms energy: -236.809515 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -64.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -724.508712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.508712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.508712 (E_RNA) where: Base-Base interactions energy: -506.075 where: short stacking energy: -193.953 Base-Backbone interact. energy: 0.285 local terms energy: -218.719450 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -54.395 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: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -680.312955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.312955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.312955 (E_RNA) where: Base-Base interactions energy: -466.485 where: short stacking energy: -181.933 Base-Backbone interact. energy: -0.373 local terms energy: -213.455635 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -627.136454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.136454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.136454 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -169.438 Base-Backbone interact. energy: -1.120 local terms energy: -206.627116 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -55.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -534.409390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.409390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.409390 (E_RNA) where: Base-Base interactions energy: -326.587 where: short stacking energy: -142.259 Base-Backbone interact. energy: -1.151 local terms energy: -206.671408 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -455.845522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.845522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.845522 (E_RNA) where: Base-Base interactions energy: -302.313 where: short stacking energy: -126.737 Base-Backbone interact. energy: -0.238 local terms energy: -153.294051 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -24.317 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: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -227.060145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.060145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.060145 (E_RNA) where: Base-Base interactions energy: -106.045 where: short stacking energy: -82.771 Base-Backbone interact. energy: -2.153 local terms energy: -118.862715 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: 4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -211.370975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.370975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.370975 (E_RNA) where: Base-Base interactions energy: -74.951 where: short stacking energy: -60.661 Base-Backbone interact. energy: -1.341 local terms energy: -135.079071 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -833.849510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.849510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.849510 (E_RNA) where: Base-Base interactions energy: -601.342 where: short stacking energy: -241.938 Base-Backbone interact. energy: -0.452 local terms energy: -232.054965 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -796.884816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.884816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.884816 (E_RNA) where: Base-Base interactions energy: -556.678 where: short stacking energy: -227.887 Base-Backbone interact. energy: -1.299 local terms energy: -238.907773 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -67.905 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -774.744833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.744833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.744833 (E_RNA) where: Base-Base interactions energy: -536.513 where: short stacking energy: -228.061 Base-Backbone interact. energy: -0.157 local terms energy: -238.075025 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -70.880 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: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -720.429348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.429348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.429348 (E_RNA) where: Base-Base interactions energy: -500.711 where: short stacking energy: -192.810 Base-Backbone interact. energy: -0.466 local terms energy: -219.252646 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -54.947 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: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -714.810045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.810045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.810045 (E_RNA) where: Base-Base interactions energy: -513.870 where: short stacking energy: -198.341 Base-Backbone interact. energy: -2.450 local terms energy: -198.489669 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -550.314758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.314758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.314758 (E_RNA) where: Base-Base interactions energy: -344.073 where: short stacking energy: -170.359 Base-Backbone interact. energy: 0.247 local terms energy: -206.489321 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -46.788 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: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -619.596755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.596755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.596755 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -177.708 Base-Backbone interact. energy: -1.379 local terms energy: -206.334911 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -52.521 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: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -495.614406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.614406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.614406 (E_RNA) where: Base-Base interactions energy: -312.596 where: short stacking energy: -127.649 Base-Backbone interact. energy: -2.131 local terms energy: -180.886549 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -214.978985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.978985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.978985 (E_RNA) where: Base-Base interactions energy: -94.273 where: short stacking energy: -76.233 Base-Backbone interact. energy: -1.485 local terms energy: -119.221311 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -205.250703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.250703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.250703 (E_RNA) where: Base-Base interactions energy: -69.023 where: short stacking energy: -52.376 Base-Backbone interact. energy: -0.043 local terms energy: -136.184218 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: 5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -837.323658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.323658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.323658 (E_RNA) where: Base-Base interactions energy: -577.717 where: short stacking energy: -226.793 Base-Backbone interact. energy: -0.288 local terms energy: -259.318506 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -67.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -796.628742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.628742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.628742 (E_RNA) where: Base-Base interactions energy: -556.693 where: short stacking energy: -237.349 Base-Backbone interact. energy: -0.942 local terms energy: -238.994453 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -66.500 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: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -789.645085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.645085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.645085 (E_RNA) where: Base-Base interactions energy: -534.823 where: short stacking energy: -219.522 Base-Backbone interact. energy: -0.163 local terms energy: -254.659099 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -70.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -751.308766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.308766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.308766 (E_RNA) where: Base-Base interactions energy: -519.594 where: short stacking energy: -221.512 Base-Backbone interact. energy: -1.062 local terms energy: -230.653171 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -64.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -713.186784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.186784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.186784 (E_RNA) where: Base-Base interactions energy: -511.671 where: short stacking energy: -195.814 Base-Backbone interact. energy: -0.110 local terms energy: -201.405613 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -47.892 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: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -541.823356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.823356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.823356 (E_RNA) where: Base-Base interactions energy: -330.644 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.426 local terms energy: -210.753698 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -608.813546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.813546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.813546 (E_RNA) where: Base-Base interactions energy: -398.280 where: short stacking energy: -178.629 Base-Backbone interact. energy: -0.398 local terms energy: -210.135704 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -49.395 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: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -494.757251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.757251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.757251 (E_RNA) where: Base-Base interactions energy: -310.964 where: short stacking energy: -131.057 Base-Backbone interact. energy: 0.183 local terms energy: -183.976921 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -220.725552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.725552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.725552 (E_RNA) where: Base-Base interactions energy: -100.791 where: short stacking energy: -72.643 Base-Backbone interact. energy: 0.239 local terms energy: -120.173046 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -188.807679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.807679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.807679 (E_RNA) where: Base-Base interactions energy: -66.732 where: short stacking energy: -55.568 Base-Backbone interact. energy: -0.844 local terms energy: -121.232569 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: 1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -850.070070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.070070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.070070 (E_RNA) where: Base-Base interactions energy: -597.982 where: short stacking energy: -238.458 Base-Backbone interact. energy: -0.162 local terms energy: -251.925612 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -68.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -798.612750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.612750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.612750 (E_RNA) where: Base-Base interactions energy: -558.846 where: short stacking energy: -225.492 Base-Backbone interact. energy: 1.191 local terms energy: -240.957560 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -70.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -789.922314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.922314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.922314 (E_RNA) where: Base-Base interactions energy: -548.806 where: short stacking energy: -222.145 Base-Backbone interact. energy: -0.558 local terms energy: -240.558174 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -69.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -757.875481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.875481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.875481 (E_RNA) where: Base-Base interactions energy: -527.579 where: short stacking energy: -212.193 Base-Backbone interact. energy: -0.793 local terms energy: -229.503585 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -66.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -703.549141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.549141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.549141 (E_RNA) where: Base-Base interactions energy: -475.382 where: short stacking energy: -183.748 Base-Backbone interact. energy: -3.075 local terms energy: -225.092815 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -54.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -657.529958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.529958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.529958 (E_RNA) where: Base-Base interactions energy: -446.310 where: short stacking energy: -191.566 Base-Backbone interact. energy: -0.718 local terms energy: -210.502024 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -498.265580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.265580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.265580 (E_RNA) where: Base-Base interactions energy: -304.913 where: short stacking energy: -131.421 Base-Backbone interact. energy: -0.602 local terms energy: -192.750411 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -474.909942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.909942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.909942 (E_RNA) where: Base-Base interactions energy: -305.006 where: short stacking energy: -116.324 Base-Backbone interact. energy: -0.520 local terms energy: -169.383384 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -24.038 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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -207.060991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.060991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.060991 (E_RNA) where: Base-Base interactions energy: -66.314 where: short stacking energy: -58.079 Base-Backbone interact. energy: 0.642 local terms energy: -141.388663 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -1.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -201.659894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.659894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.659894 (E_RNA) where: Base-Base interactions energy: -72.314 where: short stacking energy: -57.631 Base-Backbone interact. energy: -0.125 local terms energy: -129.220440 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: 3.891 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: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -832.715084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.715084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.715084 (E_RNA) where: Base-Base interactions energy: -583.017 where: short stacking energy: -233.213 Base-Backbone interact. energy: -1.597 local terms energy: -248.100828 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -67.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -809.500082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.500082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.500082 (E_RNA) where: Base-Base interactions energy: -566.519 where: short stacking energy: -232.147 Base-Backbone interact. energy: -1.725 local terms energy: -241.255984 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -69.177 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: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -783.785154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.785154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.785154 (E_RNA) where: Base-Base interactions energy: -546.377 where: short stacking energy: -233.917 Base-Backbone interact. energy: -0.453 local terms energy: -236.955345 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -76.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -743.866201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.866201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.866201 (E_RNA) where: Base-Base interactions energy: -520.708 where: short stacking energy: -209.152 Base-Backbone interact. energy: -0.930 local terms energy: -222.228214 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -731.954763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.954763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.954763 (E_RNA) where: Base-Base interactions energy: -512.893 where: short stacking energy: -193.075 Base-Backbone interact. energy: -0.851 local terms energy: -218.210306 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -57.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -635.658292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.658292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.658292 (E_RNA) where: Base-Base interactions energy: -421.658 where: short stacking energy: -186.381 Base-Backbone interact. energy: -0.002 local terms energy: -213.998669 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -52.725 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: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -498.909092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.909092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.909092 (E_RNA) where: Base-Base interactions energy: -324.527 where: short stacking energy: -143.571 Base-Backbone interact. energy: -1.199 local terms energy: -173.182507 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -466.145301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.145301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.145301 (E_RNA) where: Base-Base interactions energy: -306.959 where: short stacking energy: -127.066 Base-Backbone interact. energy: -0.240 local terms energy: -158.945989 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -23.212 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: 246 Temperature: 1.300000 Total energy: -205.527769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.527769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.527769 (E_RNA) where: Base-Base interactions energy: -67.129 where: short stacking energy: -62.408 Base-Backbone interact. energy: -0.762 local terms energy: -137.636712 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: 1.261 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: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -208.539475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.539475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.539475 (E_RNA) where: Base-Base interactions energy: -66.973 where: short stacking energy: -66.682 Base-Backbone interact. energy: -1.105 local terms energy: -140.461858 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -835.762098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.762098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.762098 (E_RNA) where: Base-Base interactions energy: -583.190 where: short stacking energy: -231.262 Base-Backbone interact. energy: -0.338 local terms energy: -252.233962 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -68.766 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -797.106797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.106797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.106797 (E_RNA) where: Base-Base interactions energy: -558.688 where: short stacking energy: -238.084 Base-Backbone interact. energy: 0.047 local terms energy: -238.465692 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -68.197 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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -782.602357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.602357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.602357 (E_RNA) where: Base-Base interactions energy: -546.684 where: short stacking energy: -214.009 Base-Backbone interact. energy: 0.259 local terms energy: -236.177425 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -66.175 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: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -736.559340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.559340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.559340 (E_RNA) where: Base-Base interactions energy: -512.155 where: short stacking energy: -198.782 Base-Backbone interact. energy: -1.295 local terms energy: -223.109172 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -715.923933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.923933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.923933 (E_RNA) where: Base-Base interactions energy: -501.209 where: short stacking energy: -202.848 Base-Backbone interact. energy: -0.976 local terms energy: -213.738057 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -65.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -600.356959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.356959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.356959 (E_RNA) where: Base-Base interactions energy: -401.643 where: short stacking energy: -175.656 Base-Backbone interact. energy: -1.424 local terms energy: -197.290447 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -49.778 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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -498.754529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.754529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.754529 (E_RNA) where: Base-Base interactions energy: -309.604 where: short stacking energy: -146.345 Base-Backbone interact. energy: 3.291 local terms energy: -192.441565 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -506.344207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.344207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.344207 (E_RNA) where: Base-Base interactions energy: -330.538 where: short stacking energy: -150.047 Base-Backbone interact. energy: 0.393 local terms energy: -176.199460 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -206.725312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.725312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.725312 (E_RNA) where: Base-Base interactions energy: -67.072 where: short stacking energy: -51.476 Base-Backbone interact. energy: 1.160 local terms energy: -140.812669 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -21.188 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: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -220.706630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.706630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.706630 (E_RNA) where: Base-Base interactions energy: -83.256 where: short stacking energy: -59.854 Base-Backbone interact. energy: 0.826 local terms energy: -138.276023 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -840.026992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.026992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.026992 (E_RNA) where: Base-Base interactions energy: -590.269 where: short stacking energy: -233.987 Base-Backbone interact. energy: -3.670 local terms energy: -246.087973 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -61.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -799.155698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.155698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.155698 (E_RNA) where: Base-Base interactions energy: -559.047 where: short stacking energy: -214.768 Base-Backbone interact. energy: -1.556 local terms energy: -238.552464 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -63.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -770.288675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.288675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.288675 (E_RNA) where: Base-Base interactions energy: -531.438 where: short stacking energy: -225.824 Base-Backbone interact. energy: -0.493 local terms energy: -238.357174 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -68.066 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: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -760.387004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.387004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.387004 (E_RNA) where: Base-Base interactions energy: -545.645 where: short stacking energy: -202.720 Base-Backbone interact. energy: -0.742 local terms energy: -214.000372 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -54.706 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: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -729.661474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.661474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.661474 (E_RNA) where: Base-Base interactions energy: -507.683 where: short stacking energy: -208.592 Base-Backbone interact. energy: 1.320 local terms energy: -223.298840 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -55.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -630.084027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.084027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.084027 (E_RNA) where: Base-Base interactions energy: -429.821 where: short stacking energy: -179.530 Base-Backbone interact. energy: -0.633 local terms energy: -199.629515 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -494.589898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.589898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.589898 (E_RNA) where: Base-Base interactions energy: -310.950 where: short stacking energy: -137.546 Base-Backbone interact. energy: -1.183 local terms energy: -182.457035 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -380.154733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.154733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.154733 (E_RNA) where: Base-Base interactions energy: -238.933 where: short stacking energy: -99.823 Base-Backbone interact. energy: 6.296 local terms energy: -147.517015 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -8.305 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: 248 Temperature: 1.300000 Total energy: -200.736430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.736430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.736430 (E_RNA) where: Base-Base interactions energy: -75.590 where: short stacking energy: -49.520 Base-Backbone interact. energy: -1.481 local terms energy: -123.665112 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: 10.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -202.056939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.056939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.056939 (E_RNA) where: Base-Base interactions energy: -69.758 where: short stacking energy: -63.291 Base-Backbone interact. energy: 1.913 local terms energy: -134.212295 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -10.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -831.024135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.024135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.024135 (E_RNA) where: Base-Base interactions energy: -573.103 where: short stacking energy: -229.792 Base-Backbone interact. energy: -1.064 local terms energy: -256.856441 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -796.948748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.948748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.948748 (E_RNA) where: Base-Base interactions energy: -549.822 where: short stacking energy: -238.384 Base-Backbone interact. energy: -1.101 local terms energy: -246.026331 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -770.475692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.475692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.475692 (E_RNA) where: Base-Base interactions energy: -516.988 where: short stacking energy: -203.779 Base-Backbone interact. energy: -1.529 local terms energy: -251.959063 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -71.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -741.353430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.353430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.353430 (E_RNA) where: Base-Base interactions energy: -513.366 where: short stacking energy: -198.101 Base-Backbone interact. energy: -0.411 local terms energy: -227.576607 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -63.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -714.870347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.870347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.870347 (E_RNA) where: Base-Base interactions energy: -499.690 where: short stacking energy: -172.882 Base-Backbone interact. energy: -1.176 local terms energy: -214.004373 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -55.032 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: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -640.881049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.881049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.881049 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -187.620 Base-Backbone interact. energy: -0.530 local terms energy: -210.474226 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -462.260794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.260794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.260794 (E_RNA) where: Base-Base interactions energy: -290.841 where: short stacking energy: -139.754 Base-Backbone interact. energy: 3.308 local terms energy: -174.727896 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -424.782759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.782759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.782759 (E_RNA) where: Base-Base interactions energy: -269.840 where: short stacking energy: -119.646 Base-Backbone interact. energy: -0.156 local terms energy: -154.787558 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -23.555 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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -241.229431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.229431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.229431 (E_RNA) where: Base-Base interactions energy: -111.911 where: short stacking energy: -78.640 Base-Backbone interact. energy: -0.070 local terms energy: -129.249303 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -197.089563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.089563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.089563 (E_RNA) where: Base-Base interactions energy: -84.634 where: short stacking energy: -58.715 Base-Backbone interact. energy: 0.498 local terms energy: -112.953768 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.223 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: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -820.295736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.295736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.295736 (E_RNA) where: Base-Base interactions energy: -569.825 where: short stacking energy: -225.332 Base-Backbone interact. energy: -1.093 local terms energy: -249.378177 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -62.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -791.503636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.503636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.503636 (E_RNA) where: Base-Base interactions energy: -544.395 where: short stacking energy: -218.763 Base-Backbone interact. energy: -1.298 local terms energy: -245.811385 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -67.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -768.621490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.621490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.621490 (E_RNA) where: Base-Base interactions energy: -539.937 where: short stacking energy: -225.227 Base-Backbone interact. energy: -0.534 local terms energy: -228.150976 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -63.972 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: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -731.478545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.478545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.478545 (E_RNA) where: Base-Base interactions energy: -495.244 where: short stacking energy: -208.593 Base-Backbone interact. energy: -0.421 local terms energy: -235.813566 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -705.349651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.349651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.349651 (E_RNA) where: Base-Base interactions energy: -501.837 where: short stacking energy: -193.290 Base-Backbone interact. energy: -0.688 local terms energy: -202.824437 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -51.093 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: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -632.864351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.864351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.864351 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -177.360 Base-Backbone interact. energy: 0.032 local terms energy: -210.341991 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -54.033 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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -458.766606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.766606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.766606 (E_RNA) where: Base-Base interactions energy: -277.452 where: short stacking energy: -123.261 Base-Backbone interact. energy: 1.737 local terms energy: -183.051612 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -457.424798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.424798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.424798 (E_RNA) where: Base-Base interactions energy: -307.355 where: short stacking energy: -152.382 Base-Backbone interact. energy: -1.012 local terms energy: -149.057645 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -35.730 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: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -204.895302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.895302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.895302 (E_RNA) where: Base-Base interactions energy: -89.701 where: short stacking energy: -70.588 Base-Backbone interact. energy: -2.011 local terms energy: -113.183373 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: 10.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -206.490597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.490597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.490597 (E_RNA) where: Base-Base interactions energy: -60.787 where: short stacking energy: -47.409 Base-Backbone interact. energy: 1.055 local terms energy: -146.758665 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -829.196381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.196381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.196381 (E_RNA) where: Base-Base interactions energy: -573.093 where: short stacking energy: -232.395 Base-Backbone interact. energy: -0.414 local terms energy: -255.689800 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -71.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -793.760680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.760680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.760680 (E_RNA) where: Base-Base interactions energy: -538.543 where: short stacking energy: -228.991 Base-Backbone interact. energy: -0.269 local terms energy: -254.949161 where: bonds (distance) C4'-P energy: -54.350 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -63.895 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: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -792.978986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.978986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.978986 (E_RNA) where: Base-Base interactions energy: -567.900 where: short stacking energy: -227.993 Base-Backbone interact. energy: 0.101 local terms energy: -225.179549 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -726.706186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.706186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.706186 (E_RNA) where: Base-Base interactions energy: -517.235 where: short stacking energy: -204.503 Base-Backbone interact. energy: -1.067 local terms energy: -208.403918 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -56.352 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: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -724.463495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.463495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.463495 (E_RNA) where: Base-Base interactions energy: -493.881 where: short stacking energy: -211.577 Base-Backbone interact. energy: -0.374 local terms energy: -230.207922 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -67.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -650.204212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.204212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.204212 (E_RNA) where: Base-Base interactions energy: -439.634 where: short stacking energy: -181.145 Base-Backbone interact. energy: 1.126 local terms energy: -211.696169 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -447.197337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.197337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.197337 (E_RNA) where: Base-Base interactions energy: -279.050 where: short stacking energy: -135.499 Base-Backbone interact. energy: -1.120 local terms energy: -167.028025 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -34.380 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: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -382.791936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.791936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.791936 (E_RNA) where: Base-Base interactions energy: -246.517 where: short stacking energy: -117.719 Base-Backbone interact. energy: 4.578 local terms energy: -140.852704 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -14.081 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: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -211.792826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.792826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.792826 (E_RNA) where: Base-Base interactions energy: -88.307 where: short stacking energy: -68.613 Base-Backbone interact. energy: 0.448 local terms energy: -123.933670 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: 6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -184.639289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.639289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.639289 (E_RNA) where: Base-Base interactions energy: -45.998 where: short stacking energy: -35.379 Base-Backbone interact. energy: 2.509 local terms energy: -141.150375 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -3.693 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: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -820.225088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.225088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.225088 (E_RNA) where: Base-Base interactions energy: -564.298 where: short stacking energy: -221.444 Base-Backbone interact. energy: -1.049 local terms energy: -254.878536 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -803.894451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.894451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.894451 (E_RNA) where: Base-Base interactions energy: -553.631 where: short stacking energy: -220.368 Base-Backbone interact. energy: -0.941 local terms energy: -249.322017 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -63.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -777.616040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.616040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.616040 (E_RNA) where: Base-Base interactions energy: -531.137 where: short stacking energy: -204.708 Base-Backbone interact. energy: -0.175 local terms energy: -246.303967 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -66.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -738.444977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.444977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.444977 (E_RNA) where: Base-Base interactions energy: -523.838 where: short stacking energy: -198.227 Base-Backbone interact. energy: -0.454 local terms energy: -214.152842 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -700.939742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.939742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.939742 (E_RNA) where: Base-Base interactions energy: -470.813 where: short stacking energy: -208.961 Base-Backbone interact. energy: -1.327 local terms energy: -228.800332 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -687.839126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.839126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.839126 (E_RNA) where: Base-Base interactions energy: -491.122 where: short stacking energy: -193.642 Base-Backbone interact. energy: 0.351 local terms energy: -197.068309 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -54.989 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: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -425.402447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.402447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.402447 (E_RNA) where: Base-Base interactions energy: -274.927 where: short stacking energy: -126.487 Base-Backbone interact. energy: -0.475 local terms energy: -150.001137 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -466.740203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.740203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.740203 (E_RNA) where: Base-Base interactions energy: -283.102 where: short stacking energy: -143.037 Base-Backbone interact. energy: 0.015 local terms energy: -183.652364 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -29.102 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: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -217.927742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.927742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.927742 (E_RNA) where: Base-Base interactions energy: -86.913 where: short stacking energy: -61.410 Base-Backbone interact. energy: -0.681 local terms energy: -130.333471 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: 0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -183.718541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.718541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.718541 (E_RNA) where: Base-Base interactions energy: -64.401 where: short stacking energy: -57.563 Base-Backbone interact. energy: -1.219 local terms energy: -118.098925 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: 5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -812.901114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.901114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.901114 (E_RNA) where: Base-Base interactions energy: -576.761 where: short stacking energy: -235.228 Base-Backbone interact. energy: -1.044 local terms energy: -235.095499 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -41.467 tors. eta vs tors. theta energy: -63.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -797.190304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.190304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.190304 (E_RNA) where: Base-Base interactions energy: -570.002 where: short stacking energy: -230.828 Base-Backbone interact. energy: 1.147 local terms energy: -228.335648 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -66.796 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: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -788.567287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.567287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.567287 (E_RNA) where: Base-Base interactions energy: -541.460 where: short stacking energy: -222.907 Base-Backbone interact. energy: -1.471 local terms energy: -245.636424 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -57.781 flat angles P-C4'-P energy: -44.875 tors. eta vs tors. theta energy: -68.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -696.287852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.287852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.287852 (E_RNA) where: Base-Base interactions energy: -457.857 where: short stacking energy: -200.578 Base-Backbone interact. energy: -0.295 local terms energy: -238.136596 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -58.399 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: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -714.379280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.379280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.379280 (E_RNA) where: Base-Base interactions energy: -505.781 where: short stacking energy: -194.584 Base-Backbone interact. energy: -1.543 local terms energy: -207.054591 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -52.559 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: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -643.790396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.790396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.790396 (E_RNA) where: Base-Base interactions energy: -422.263 where: short stacking energy: -177.379 Base-Backbone interact. energy: -0.677 local terms energy: -220.849707 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -49.719 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: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -453.548729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.548729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.548729 (E_RNA) where: Base-Base interactions energy: -285.786 where: short stacking energy: -127.800 Base-Backbone interact. energy: -0.663 local terms energy: -167.099380 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -28.724 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: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -481.231453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.231453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.231453 (E_RNA) where: Base-Base interactions energy: -289.579 where: short stacking energy: -135.877 Base-Backbone interact. energy: -0.562 local terms energy: -191.090846 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -226.561076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.561076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.561076 (E_RNA) where: Base-Base interactions energy: -76.580 where: short stacking energy: -73.370 Base-Backbone interact. energy: -0.977 local terms energy: -149.004480 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -196.996004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.996004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.996004 (E_RNA) where: Base-Base interactions energy: -63.433 where: short stacking energy: -61.518 Base-Backbone interact. energy: -1.110 local terms energy: -132.453239 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -837.312607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.312607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.312607 (E_RNA) where: Base-Base interactions energy: -583.475 where: short stacking energy: -240.208 Base-Backbone interact. energy: -1.787 local terms energy: -252.050031 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -68.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -790.685157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.685157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.685157 (E_RNA) where: Base-Base interactions energy: -550.831 where: short stacking energy: -237.822 Base-Backbone interact. energy: 0.205 local terms energy: -240.059133 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -63.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -790.298141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.298141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.298141 (E_RNA) where: Base-Base interactions energy: -550.832 where: short stacking energy: -217.316 Base-Backbone interact. energy: -0.367 local terms energy: -239.098727 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -62.836 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: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -685.100341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.100341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.100341 (E_RNA) where: Base-Base interactions energy: -456.337 where: short stacking energy: -205.021 Base-Backbone interact. energy: 0.114 local terms energy: -228.877458 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -58.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -707.037574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.037574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.037574 (E_RNA) where: Base-Base interactions energy: -490.227 where: short stacking energy: -195.512 Base-Backbone interact. energy: 0.166 local terms energy: -216.976643 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -652.083434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.083434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.083434 (E_RNA) where: Base-Base interactions energy: -438.480 where: short stacking energy: -177.324 Base-Backbone interact. energy: -0.396 local terms energy: -213.207148 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -462.660086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.660086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.660086 (E_RNA) where: Base-Base interactions energy: -274.588 where: short stacking energy: -129.787 Base-Backbone interact. energy: -0.706 local terms energy: -187.366040 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -29.268 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: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -420.009284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.009284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.009284 (E_RNA) where: Base-Base interactions energy: -247.720 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.280 local terms energy: -172.010064 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -20.832 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: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -216.508993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.508993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.508993 (E_RNA) where: Base-Base interactions energy: -84.323 where: short stacking energy: -70.792 Base-Backbone interact. energy: -1.916 local terms energy: -130.269546 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: 10.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -201.614320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.614320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.614320 (E_RNA) where: Base-Base interactions energy: -60.328 where: short stacking energy: -50.300 Base-Backbone interact. energy: -0.463 local terms energy: -140.823810 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -820.359584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.359584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.359584 (E_RNA) where: Base-Base interactions energy: -570.859 where: short stacking energy: -240.341 Base-Backbone interact. energy: -0.486 local terms energy: -249.014512 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -73.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -812.794056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.794056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.794056 (E_RNA) where: Base-Base interactions energy: -554.300 where: short stacking energy: -230.148 Base-Backbone interact. energy: -0.060 local terms energy: -258.434424 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -68.873 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: 255 Temperature: 1.000000 Total energy: -775.146991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.146991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.146991 (E_RNA) where: Base-Base interactions energy: -536.950 where: short stacking energy: -209.131 Base-Backbone interact. energy: -2.181 local terms energy: -236.016065 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -60.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -707.948400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.948400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.948400 (E_RNA) where: Base-Base interactions energy: -496.461 where: short stacking energy: -194.631 Base-Backbone interact. energy: -1.054 local terms energy: -210.432652 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -691.765853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.765853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.765853 (E_RNA) where: Base-Base interactions energy: -463.709 where: short stacking energy: -188.234 Base-Backbone interact. energy: -0.935 local terms energy: -227.121622 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -664.665211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.665211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.665211 (E_RNA) where: Base-Base interactions energy: -457.477 where: short stacking energy: -183.086 Base-Backbone interact. energy: -1.973 local terms energy: -205.215260 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -54.033 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: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -486.295479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.295479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.295479 (E_RNA) where: Base-Base interactions energy: -304.750 where: short stacking energy: -149.007 Base-Backbone interact. energy: 2.116 local terms energy: -183.661320 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -386.429640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.429640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.429640 (E_RNA) where: Base-Base interactions energy: -230.523 where: short stacking energy: -109.128 Base-Backbone interact. energy: -0.642 local terms energy: -155.264917 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -14.112 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: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -253.027014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.027014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.027014 (E_RNA) where: Base-Base interactions energy: -102.359 where: short stacking energy: -68.974 Base-Backbone interact. energy: -2.435 local terms energy: -148.232805 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: 0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -189.843873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.843873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.843873 (E_RNA) where: Base-Base interactions energy: -56.564 where: short stacking energy: -47.407 Base-Backbone interact. energy: -1.184 local terms energy: -132.095266 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -19.574 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: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -831.210933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.210933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.210933 (E_RNA) where: Base-Base interactions energy: -577.471 where: short stacking energy: -231.709 Base-Backbone interact. energy: -0.970 local terms energy: -252.769236 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -75.059 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: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -801.096577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.096577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.096577 (E_RNA) where: Base-Base interactions energy: -559.632 where: short stacking energy: -219.991 Base-Backbone interact. energy: -1.002 local terms energy: -240.462392 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -69.105 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: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -753.428209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.428209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.428209 (E_RNA) where: Base-Base interactions energy: -519.415 where: short stacking energy: -212.388 Base-Backbone interact. energy: 1.817 local terms energy: -235.830055 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -59.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -705.074167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.074167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.074167 (E_RNA) where: Base-Base interactions energy: -483.513 where: short stacking energy: -201.986 Base-Backbone interact. energy: -0.957 local terms energy: -220.604026 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -700.886080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.886080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.886080 (E_RNA) where: Base-Base interactions energy: -489.024 where: short stacking energy: -208.723 Base-Backbone interact. energy: -1.786 local terms energy: -210.075499 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -669.284045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.284045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.284045 (E_RNA) where: Base-Base interactions energy: -462.313 where: short stacking energy: -186.852 Base-Backbone interact. energy: -1.212 local terms energy: -205.758568 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -57.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -501.327475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.327475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.327475 (E_RNA) where: Base-Base interactions energy: -317.909 where: short stacking energy: -137.337 Base-Backbone interact. energy: -0.276 local terms energy: -183.142204 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -384.656067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.656067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.656067 (E_RNA) where: Base-Base interactions energy: -232.632 where: short stacking energy: -102.765 Base-Backbone interact. energy: -0.067 local terms energy: -151.957235 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -14.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -214.461692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.461692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.461692 (E_RNA) where: Base-Base interactions energy: -93.404 where: short stacking energy: -64.385 Base-Backbone interact. energy: -0.909 local terms energy: -120.148919 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: 2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -189.030663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.030663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.030663 (E_RNA) where: Base-Base interactions energy: -64.815 where: short stacking energy: -42.755 Base-Backbone interact. energy: -0.524 local terms energy: -123.691169 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: 10.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -824.204387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.204387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.204387 (E_RNA) where: Base-Base interactions energy: -572.257 where: short stacking energy: -236.654 Base-Backbone interact. energy: 0.077 local terms energy: -252.024668 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -69.480 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: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -778.299675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.299675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.299675 (E_RNA) where: Base-Base interactions energy: -541.105 where: short stacking energy: -224.675 Base-Backbone interact. energy: 4.038 local terms energy: -241.232750 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -61.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -788.238512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.238512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.238512 (E_RNA) where: Base-Base interactions energy: -530.701 where: short stacking energy: -223.637 Base-Backbone interact. energy: 1.534 local terms energy: -259.072150 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -71.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -722.513187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.513187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.513187 (E_RNA) where: Base-Base interactions energy: -511.573 where: short stacking energy: -198.642 Base-Backbone interact. energy: -0.706 local terms energy: -210.234385 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -686.348744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.348744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.348744 (E_RNA) where: Base-Base interactions energy: -477.375 where: short stacking energy: -212.531 Base-Backbone interact. energy: -0.763 local terms energy: -208.210411 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -58.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -654.648231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.648231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.648231 (E_RNA) where: Base-Base interactions energy: -462.149 where: short stacking energy: -183.122 Base-Backbone interact. energy: -0.810 local terms energy: -191.689201 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -541.896588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.896588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896588 (E_RNA) where: Base-Base interactions energy: -364.194 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.367 local terms energy: -177.335421 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -39.970 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: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -438.162603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.162603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.162603 (E_RNA) where: Base-Base interactions energy: -278.397 where: short stacking energy: -145.233 Base-Backbone interact. energy: -1.232 local terms energy: -158.533663 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -22.717 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: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -206.481681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.481681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.481681 (E_RNA) where: Base-Base interactions energy: -56.397 where: short stacking energy: -55.443 Base-Backbone interact. energy: 1.274 local terms energy: -151.358639 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -196.554488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.554488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.554488 (E_RNA) where: Base-Base interactions energy: -62.201 where: short stacking energy: -57.794 Base-Backbone interact. energy: -0.967 local terms energy: -133.386903 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: 2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -846.891856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.891856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.891856 (E_RNA) where: Base-Base interactions energy: -591.154 where: short stacking energy: -231.313 Base-Backbone interact. energy: -0.903 local terms energy: -254.834933 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -68.782 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -779.320346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.320346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.320346 (E_RNA) where: Base-Base interactions energy: -553.369 where: short stacking energy: -215.168 Base-Backbone interact. energy: -1.502 local terms energy: -224.448990 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -796.942220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.942220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.942220 (E_RNA) where: Base-Base interactions energy: -548.808 where: short stacking energy: -222.316 Base-Backbone interact. energy: -1.749 local terms energy: -246.385414 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -69.886 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: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -727.916477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.916477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.916477 (E_RNA) where: Base-Base interactions energy: -497.332 where: short stacking energy: -199.662 Base-Backbone interact. energy: -0.609 local terms energy: -229.975082 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -699.327261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.327261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.327261 (E_RNA) where: Base-Base interactions energy: -487.231 where: short stacking energy: -202.583 Base-Backbone interact. energy: -2.130 local terms energy: -209.966785 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -680.016171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.016171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.016171 (E_RNA) where: Base-Base interactions energy: -467.268 where: short stacking energy: -201.389 Base-Backbone interact. energy: 1.350 local terms energy: -214.098303 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -551.615380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.615380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.615380 (E_RNA) where: Base-Base interactions energy: -365.672 where: short stacking energy: -153.529 Base-Backbone interact. energy: -1.196 local terms energy: -184.746696 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -396.942163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.942163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.942163 (E_RNA) where: Base-Base interactions energy: -245.913 where: short stacking energy: -115.439 Base-Backbone interact. energy: 0.288 local terms energy: -151.317045 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -13.438 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: 258 Temperature: 1.300000 Total energy: -261.788250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.788250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.788250 (E_RNA) where: Base-Base interactions energy: -131.734 where: short stacking energy: -66.537 Base-Backbone interact. energy: -2.745 local terms energy: -127.308921 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: 4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -187.845130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.845130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.845130 (E_RNA) where: Base-Base interactions energy: -69.064 where: short stacking energy: -44.905 Base-Backbone interact. energy: -1.618 local terms energy: -117.163619 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: 13.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -835.017724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.017724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.017724 (E_RNA) where: Base-Base interactions energy: -587.089 where: short stacking energy: -232.197 Base-Backbone interact. energy: -0.348 local terms energy: -247.580930 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -68.181 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: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -799.751151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.751151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.751151 (E_RNA) where: Base-Base interactions energy: -566.767 where: short stacking energy: -224.054 Base-Backbone interact. energy: -1.991 local terms energy: -230.992691 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -66.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -794.209726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.209726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.209726 (E_RNA) where: Base-Base interactions energy: -557.441 where: short stacking energy: -216.697 Base-Backbone interact. energy: -0.838 local terms energy: -235.930911 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -71.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -734.514663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.514663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.514663 (E_RNA) where: Base-Base interactions energy: -517.504 where: short stacking energy: -192.082 Base-Backbone interact. energy: -0.166 local terms energy: -216.844583 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -53.791 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: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -700.936026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.936026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.936026 (E_RNA) where: Base-Base interactions energy: -495.057 where: short stacking energy: -200.004 Base-Backbone interact. energy: -1.940 local terms energy: -203.939250 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -57.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -659.872561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.872561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.872561 (E_RNA) where: Base-Base interactions energy: -460.082 where: short stacking energy: -208.730 Base-Backbone interact. energy: -0.119 local terms energy: -199.671845 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -499.874289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.874289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.874289 (E_RNA) where: Base-Base interactions energy: -318.372 where: short stacking energy: -141.982 Base-Backbone interact. energy: 0.598 local terms energy: -182.100602 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -31.916 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: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -367.668428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.668428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.668428 (E_RNA) where: Base-Base interactions energy: -228.554 where: short stacking energy: -89.084 Base-Backbone interact. energy: -0.866 local terms energy: -138.248954 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -21.198 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: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -277.629946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.629946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.629946 (E_RNA) where: Base-Base interactions energy: -138.253 where: short stacking energy: -83.049 Base-Backbone interact. energy: 2.115 local terms energy: -141.491922 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -206.937876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.937876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.937876 (E_RNA) where: Base-Base interactions energy: -58.292 where: short stacking energy: -46.332 Base-Backbone interact. energy: -0.976 local terms energy: -147.669215 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: 2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -838.587973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.587973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.587973 (E_RNA) where: Base-Base interactions energy: -585.140 where: short stacking energy: -240.256 Base-Backbone interact. energy: -0.727 local terms energy: -252.720475 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -67.936 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: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -790.962378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.962378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.962378 (E_RNA) where: Base-Base interactions energy: -554.827 where: short stacking energy: -208.770 Base-Backbone interact. energy: -2.308 local terms energy: -233.827090 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -775.261693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.261693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.261693 (E_RNA) where: Base-Base interactions energy: -545.511 where: short stacking energy: -218.551 Base-Backbone interact. energy: -0.498 local terms energy: -229.252325 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -65.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -730.844660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.844660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.844660 (E_RNA) where: Base-Base interactions energy: -521.438 where: short stacking energy: -183.388 Base-Backbone interact. energy: 0.360 local terms energy: -209.765841 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -673.763053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.763053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.763053 (E_RNA) where: Base-Base interactions energy: -456.820 where: short stacking energy: -205.325 Base-Backbone interact. energy: -1.442 local terms energy: -215.501584 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -60.410 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: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -703.151443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.151443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.151443 (E_RNA) where: Base-Base interactions energy: -494.395 where: short stacking energy: -198.941 Base-Backbone interact. energy: -1.575 local terms energy: -207.181065 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -57.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -522.363062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.363062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.363062 (E_RNA) where: Base-Base interactions energy: -329.929 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.962 local terms energy: -191.472461 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -357.070356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.070356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.070356 (E_RNA) where: Base-Base interactions energy: -189.405 where: short stacking energy: -81.031 Base-Backbone interact. energy: -0.716 local terms energy: -166.949981 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -10.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -294.338354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.338354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.338354 (E_RNA) where: Base-Base interactions energy: -147.027 where: short stacking energy: -64.061 Base-Backbone interact. energy: -1.042 local terms energy: -146.268993 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -7.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -193.534114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.534114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.534114 (E_RNA) where: Base-Base interactions energy: -60.836 where: short stacking energy: -60.767 Base-Backbone interact. energy: -0.924 local terms energy: -131.774484 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: 4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -825.442678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.442678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.442678 (E_RNA) where: Base-Base interactions energy: -582.734 where: short stacking energy: -231.386 Base-Backbone interact. energy: -0.780 local terms energy: -241.928146 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -66.535 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: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -807.943026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.943026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.943026 (E_RNA) where: Base-Base interactions energy: -566.679 where: short stacking energy: -226.266 Base-Backbone interact. energy: -0.812 local terms energy: -240.451689 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -71.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -779.338692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.338692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.338692 (E_RNA) where: Base-Base interactions energy: -541.897 where: short stacking energy: -215.775 Base-Backbone interact. energy: -2.208 local terms energy: -235.233652 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -66.362 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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -716.876921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.876921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.876921 (E_RNA) where: Base-Base interactions energy: -500.354 where: short stacking energy: -184.284 Base-Backbone interact. energy: -1.300 local terms energy: -215.222590 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -47.729 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: 261 Temperature: 1.100000 Total energy: -679.284070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.284070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.284070 (E_RNA) where: Base-Base interactions energy: -454.640 where: short stacking energy: -196.210 Base-Backbone interact. energy: -1.159 local terms energy: -223.484889 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -69.427 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: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -674.806337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.806337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.806337 (E_RNA) where: Base-Base interactions energy: -474.908 where: short stacking energy: -185.652 Base-Backbone interact. energy: 4.067 local terms energy: -203.965672 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.846 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: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -530.246024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.246024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.246024 (E_RNA) where: Base-Base interactions energy: -329.430 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.963 local terms energy: -199.853101 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -343.393386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.393386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.393386 (E_RNA) where: Base-Base interactions energy: -180.532 where: short stacking energy: -79.811 Base-Backbone interact. energy: -0.917 local terms energy: -161.943522 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -340.059139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.059139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.059139 (E_RNA) where: Base-Base interactions energy: -172.584 where: short stacking energy: -81.585 Base-Backbone interact. energy: -0.550 local terms energy: -166.924747 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: 0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -187.524693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.524693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.524693 (E_RNA) where: Base-Base interactions energy: -52.782 where: short stacking energy: -43.368 Base-Backbone interact. energy: 0.239 local terms energy: -134.981109 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -17.417 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: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -828.510332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.510332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.510332 (E_RNA) where: Base-Base interactions energy: -583.395 where: short stacking energy: -226.938 Base-Backbone interact. energy: 2.036 local terms energy: -247.150918 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -66.606 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: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -792.959359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.959359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.959359 (E_RNA) where: Base-Base interactions energy: -543.926 where: short stacking energy: -221.728 Base-Backbone interact. energy: -0.010 local terms energy: -249.023019 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -65.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -767.208843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.208843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.208843 (E_RNA) where: Base-Base interactions energy: -530.375 where: short stacking energy: -204.580 Base-Backbone interact. energy: -3.382 local terms energy: -233.452794 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -714.291401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.291401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.291401 (E_RNA) where: Base-Base interactions energy: -512.423 where: short stacking energy: -190.789 Base-Backbone interact. energy: 0.507 local terms energy: -202.375947 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -40.146 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: 262 Temperature: 1.100000 Total energy: -665.550633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.550633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.550633 (E_RNA) where: Base-Base interactions energy: -435.543 where: short stacking energy: -197.298 Base-Backbone interact. energy: -0.371 local terms energy: -229.635860 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -670.998698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.998698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.998698 (E_RNA) where: Base-Base interactions energy: -455.651 where: short stacking energy: -202.088 Base-Backbone interact. energy: -0.545 local terms energy: -214.802662 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -61.919 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: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -504.052043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.052043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.052043 (E_RNA) where: Base-Base interactions energy: -317.984 where: short stacking energy: -148.400 Base-Backbone interact. energy: 3.745 local terms energy: -189.813289 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -381.468238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.468238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.468238 (E_RNA) where: Base-Base interactions energy: -214.708 where: short stacking energy: -94.681 Base-Backbone interact. energy: -2.331 local terms energy: -164.428610 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -289.284234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.284234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.284234 (E_RNA) where: Base-Base interactions energy: -158.675 where: short stacking energy: -79.887 Base-Backbone interact. energy: -2.223 local terms energy: -128.386135 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -204.648724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.648724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.648724 (E_RNA) where: Base-Base interactions energy: -72.720 where: short stacking energy: -65.616 Base-Backbone interact. energy: 0.042 local terms energy: -131.970364 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -829.178071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.178071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.178071 (E_RNA) where: Base-Base interactions energy: -578.257 where: short stacking energy: -232.338 Base-Backbone interact. energy: -1.255 local terms energy: -249.666210 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -69.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -779.941238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.941238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.941238 (E_RNA) where: Base-Base interactions energy: -536.442 where: short stacking energy: -227.450 Base-Backbone interact. energy: -0.379 local terms energy: -243.120119 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -63.881 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: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -784.222031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.222031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.222031 (E_RNA) where: Base-Base interactions energy: -548.615 where: short stacking energy: -228.413 Base-Backbone interact. energy: -0.281 local terms energy: -235.325817 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -65.802 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: 263 Temperature: 1.050000 Total energy: -717.431002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.431002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.431002 (E_RNA) where: Base-Base interactions energy: -508.011 where: short stacking energy: -204.120 Base-Backbone interact. energy: -1.220 local terms energy: -208.199863 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -670.661006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.661006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.661006 (E_RNA) where: Base-Base interactions energy: -446.406 where: short stacking energy: -192.209 Base-Backbone interact. energy: -0.344 local terms energy: -223.911084 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -57.383 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: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -646.370080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.370080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.370080 (E_RNA) where: Base-Base interactions energy: -425.194 where: short stacking energy: -188.290 Base-Backbone interact. energy: -0.467 local terms energy: -220.709780 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -492.400948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.400948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.400948 (E_RNA) where: Base-Base interactions energy: -320.134 where: short stacking energy: -137.859 Base-Backbone interact. energy: -1.501 local terms energy: -170.765542 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -387.085108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.085108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.085108 (E_RNA) where: Base-Base interactions energy: -231.923 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.290 local terms energy: -154.872124 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -260.088096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.088096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.088096 (E_RNA) where: Base-Base interactions energy: -121.639 where: short stacking energy: -82.338 Base-Backbone interact. energy: -0.087 local terms energy: -138.362188 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -207.842548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.842548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.842548 (E_RNA) where: Base-Base interactions energy: -56.867 where: short stacking energy: -46.906 Base-Backbone interact. energy: -1.273 local terms energy: -149.703276 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: 2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -828.756752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.756752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.756752 (E_RNA) where: Base-Base interactions energy: -570.499 where: short stacking energy: -232.365 Base-Backbone interact. energy: -0.243 local terms energy: -258.014454 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -778.574363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.574363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.574363 (E_RNA) where: Base-Base interactions energy: -537.282 where: short stacking energy: -223.036 Base-Backbone interact. energy: -0.841 local terms energy: -240.451760 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -57.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -747.423983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.423983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.423983 (E_RNA) where: Base-Base interactions energy: -529.481 where: short stacking energy: -205.355 Base-Backbone interact. energy: -0.938 local terms energy: -217.005438 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -770.102076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.102076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.102076 (E_RNA) where: Base-Base interactions energy: -527.520 where: short stacking energy: -221.456 Base-Backbone interact. energy: -0.766 local terms energy: -241.816222 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -70.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -655.762435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.762435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.762435 (E_RNA) where: Base-Base interactions energy: -438.457 where: short stacking energy: -203.184 Base-Backbone interact. energy: -2.014 local terms energy: -215.291442 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -682.944046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.944046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.944046 (E_RNA) where: Base-Base interactions energy: -467.960 where: short stacking energy: -205.766 Base-Backbone interact. energy: -0.812 local terms energy: -214.172038 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -455.429674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.429674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.429674 (E_RNA) where: Base-Base interactions energy: -282.532 where: short stacking energy: -128.058 Base-Backbone interact. energy: -0.262 local terms energy: -172.635261 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -25.703 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: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -367.866378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.866378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.866378 (E_RNA) where: Base-Base interactions energy: -198.949 where: short stacking energy: -98.310 Base-Backbone interact. energy: -1.382 local terms energy: -167.535897 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -21.028 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -212.167063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.167063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.167063 (E_RNA) where: Base-Base interactions energy: -83.337 where: short stacking energy: -63.692 Base-Backbone interact. energy: 0.140 local terms energy: -128.969663 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: 5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -192.612632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.612632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.612632 (E_RNA) where: Base-Base interactions energy: -68.808 where: short stacking energy: -51.129 Base-Backbone interact. energy: -1.184 local terms energy: -122.620932 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: 5.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -829.016054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.016054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.016054 (E_RNA) where: Base-Base interactions energy: -576.713 where: short stacking energy: -232.084 Base-Backbone interact. energy: -0.258 local terms energy: -252.045315 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -72.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -771.003653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.003653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.003653 (E_RNA) where: Base-Base interactions energy: -536.037 where: short stacking energy: -216.435 Base-Backbone interact. energy: -0.518 local terms energy: -234.447911 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -60.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -768.549739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.549739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.549739 (E_RNA) where: Base-Base interactions energy: -536.525 where: short stacking energy: -229.324 Base-Backbone interact. energy: -1.332 local terms energy: -230.692673 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -64.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -748.099412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.099412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.099412 (E_RNA) where: Base-Base interactions energy: -521.455 where: short stacking energy: -208.391 Base-Backbone interact. energy: -1.242 local terms energy: -225.401944 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -674.350943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.350943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.350943 (E_RNA) where: Base-Base interactions energy: -461.707 where: short stacking energy: -215.409 Base-Backbone interact. energy: -1.248 local terms energy: -211.395851 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -57.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -679.921272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.921272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.921272 (E_RNA) where: Base-Base interactions energy: -463.928 where: short stacking energy: -182.098 Base-Backbone interact. energy: -2.382 local terms energy: -213.611086 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -47.280 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: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -471.497470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.497470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.497470 (E_RNA) where: Base-Base interactions energy: -287.071 where: short stacking energy: -129.273 Base-Backbone interact. energy: 0.283 local terms energy: -184.709742 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -367.973040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.973040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.973040 (E_RNA) where: Base-Base interactions energy: -208.957 where: short stacking energy: -95.018 Base-Backbone interact. energy: -1.674 local terms energy: -157.341997 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -210.129469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.129469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.129469 (E_RNA) where: Base-Base interactions energy: -62.653 where: short stacking energy: -46.343 Base-Backbone interact. energy: -1.314 local terms energy: -146.161814 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -189.262291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.262291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.262291 (E_RNA) where: Base-Base interactions energy: -82.138 where: short stacking energy: -74.912 Base-Backbone interact. energy: 0.531 local terms energy: -107.655088 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: 4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -822.081520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.081520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.081520 (E_RNA) where: Base-Base interactions energy: -573.070 where: short stacking energy: -238.147 Base-Backbone interact. energy: -0.399 local terms energy: -248.612665 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -68.312 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: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -746.439706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.439706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.439706 (E_RNA) where: Base-Base interactions energy: -521.836 where: short stacking energy: -207.686 Base-Backbone interact. energy: -2.425 local terms energy: -222.178635 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -57.293 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: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -772.424459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.424459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.424459 (E_RNA) where: Base-Base interactions energy: -526.654 where: short stacking energy: -226.221 Base-Backbone interact. energy: 0.606 local terms energy: -246.376224 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -743.868834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.868834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.868834 (E_RNA) where: Base-Base interactions energy: -517.976 where: short stacking energy: -219.841 Base-Backbone interact. energy: -1.666 local terms energy: -224.226394 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -67.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -715.398009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.398009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.398009 (E_RNA) where: Base-Base interactions energy: -490.648 where: short stacking energy: -198.557 Base-Backbone interact. energy: -0.108 local terms energy: -224.641538 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -61.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -634.446353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.446353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.446353 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -189.619 Base-Backbone interact. energy: -0.129 local terms energy: -201.646313 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -53.675 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: 266 Temperature: 1.200000 Total energy: -485.879008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.879008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.879008 (E_RNA) where: Base-Base interactions energy: -301.220 where: short stacking energy: -140.495 Base-Backbone interact. energy: -0.122 local terms energy: -184.536245 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -378.361301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.361301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.361301 (E_RNA) where: Base-Base interactions energy: -221.171 where: short stacking energy: -102.769 Base-Backbone interact. energy: 0.119 local terms energy: -157.309498 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -251.285354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.285354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.285354 (E_RNA) where: Base-Base interactions energy: -118.141 where: short stacking energy: -76.078 Base-Backbone interact. energy: 1.003 local terms energy: -134.147108 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -19.649 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: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -191.670757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.670757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.670757 (E_RNA) where: Base-Base interactions energy: -61.321 where: short stacking energy: -54.913 Base-Backbone interact. energy: 2.827 local terms energy: -133.177002 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: 4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -829.391887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.391887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.391887 (E_RNA) where: Base-Base interactions energy: -574.993 where: short stacking energy: -234.682 Base-Backbone interact. energy: 0.765 local terms energy: -255.163023 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -64.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -776.182989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.182989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.182989 (E_RNA) where: Base-Base interactions energy: -534.459 where: short stacking energy: -226.180 Base-Backbone interact. energy: 1.968 local terms energy: -243.691990 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -63.198 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: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -734.618051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.618051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.618051 (E_RNA) where: Base-Base interactions energy: -519.147 where: short stacking energy: -202.964 Base-Backbone interact. energy: -2.476 local terms energy: -212.995294 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -765.787812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.787812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.787812 (E_RNA) where: Base-Base interactions energy: -531.292 where: short stacking energy: -218.940 Base-Backbone interact. energy: -2.107 local terms energy: -232.388851 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -66.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -724.910540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.910540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.910540 (E_RNA) where: Base-Base interactions energy: -497.461 where: short stacking energy: -194.936 Base-Backbone interact. energy: -1.341 local terms energy: -226.109416 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -58.560 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: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -632.890515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.890515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.890515 (E_RNA) where: Base-Base interactions energy: -422.203 where: short stacking energy: -183.756 Base-Backbone interact. energy: -0.803 local terms energy: -209.884297 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -483.308483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.308483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.308483 (E_RNA) where: Base-Base interactions energy: -290.142 where: short stacking energy: -137.244 Base-Backbone interact. energy: -0.790 local terms energy: -192.377108 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -374.734437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.734437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.734437 (E_RNA) where: Base-Base interactions energy: -210.586 where: short stacking energy: -91.525 Base-Backbone interact. energy: -1.826 local terms energy: -162.322097 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -5.800 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: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -226.155124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.155124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.155124 (E_RNA) where: Base-Base interactions energy: -88.915 where: short stacking energy: -61.164 Base-Backbone interact. energy: 0.928 local terms energy: -138.167773 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.302 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: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -229.489517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.489517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.489517 (E_RNA) where: Base-Base interactions energy: -104.139 where: short stacking energy: -60.717 Base-Backbone interact. energy: -0.961 local terms energy: -124.389472 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: 12.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -810.301305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.301305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.301305 (E_RNA) where: Base-Base interactions energy: -570.525 where: short stacking energy: -232.244 Base-Backbone interact. energy: -3.133 local terms energy: -236.642881 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -68.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -812.645510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.645510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.645510 (E_RNA) where: Base-Base interactions energy: -563.352 where: short stacking energy: -231.364 Base-Backbone interact. energy: -0.662 local terms energy: -248.630938 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -69.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -766.915345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.915345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.915345 (E_RNA) where: Base-Base interactions energy: -553.161 where: short stacking energy: -217.632 Base-Backbone interact. energy: -0.685 local terms energy: -213.068974 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -724.432212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.432212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.432212 (E_RNA) where: Base-Base interactions energy: -509.266 where: short stacking energy: -200.153 Base-Backbone interact. energy: -0.634 local terms energy: -214.532058 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -739.640357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.640357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.640357 (E_RNA) where: Base-Base interactions energy: -517.678 where: short stacking energy: -222.527 Base-Backbone interact. energy: -0.811 local terms energy: -221.150763 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -65.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -652.136447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.136447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.136447 (E_RNA) where: Base-Base interactions energy: -440.586 where: short stacking energy: -183.450 Base-Backbone interact. energy: 0.477 local terms energy: -212.027659 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -61.100 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: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -474.644843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.644843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.644843 (E_RNA) where: Base-Base interactions energy: -293.095 where: short stacking energy: -119.250 Base-Backbone interact. energy: -0.596 local terms energy: -180.953522 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -333.965180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.965180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.965180 (E_RNA) where: Base-Base interactions energy: -187.543 where: short stacking energy: -91.185 Base-Backbone interact. energy: -1.627 local terms energy: -144.795528 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -10.836 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: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -223.969042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.969042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.969042 (E_RNA) where: Base-Base interactions energy: -87.479 where: short stacking energy: -68.357 Base-Backbone interact. energy: 0.661 local terms energy: -137.151567 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: 2.108 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: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -211.296963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.296963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.296963 (E_RNA) where: Base-Base interactions energy: -86.797 where: short stacking energy: -59.737 Base-Backbone interact. energy: -0.015 local terms energy: -124.484438 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -12.229 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: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -798.752456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.752456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.752456 (E_RNA) where: Base-Base interactions energy: -552.160 where: short stacking energy: -225.792 Base-Backbone interact. energy: -2.816 local terms energy: -243.776712 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -67.788 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: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -829.900385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.900385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.900385 (E_RNA) where: Base-Base interactions energy: -581.456 where: short stacking energy: -233.387 Base-Backbone interact. energy: -0.908 local terms energy: -247.536741 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -67.396 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: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -796.912987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.912987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.912987 (E_RNA) where: Base-Base interactions energy: -560.601 where: short stacking energy: -214.231 Base-Backbone interact. energy: -0.789 local terms energy: -235.522935 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -72.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -745.844686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.844686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.844686 (E_RNA) where: Base-Base interactions energy: -519.214 where: short stacking energy: -202.180 Base-Backbone interact. energy: -0.242 local terms energy: -226.388357 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -717.371067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.371067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.371067 (E_RNA) where: Base-Base interactions energy: -513.555 where: short stacking energy: -197.521 Base-Backbone interact. energy: 1.547 local terms energy: -205.362726 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -644.203524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.203524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.203524 (E_RNA) where: Base-Base interactions energy: -444.785 where: short stacking energy: -176.640 Base-Backbone interact. energy: 1.455 local terms energy: -200.873854 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -473.343271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.343271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.343271 (E_RNA) where: Base-Base interactions energy: -297.489 where: short stacking energy: -147.341 Base-Backbone interact. energy: 0.884 local terms energy: -176.738586 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -409.710122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.710122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.710122 (E_RNA) where: Base-Base interactions energy: -257.329 where: short stacking energy: -114.078 Base-Backbone interact. energy: -1.374 local terms energy: -151.007768 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -27.668 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: 269 Temperature: 1.300000 Total energy: -213.317107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.317107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.317107 (E_RNA) where: Base-Base interactions energy: -84.768 where: short stacking energy: -65.481 Base-Backbone interact. energy: -0.179 local terms energy: -128.370340 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: 2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -215.096931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.096931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.096931 (E_RNA) where: Base-Base interactions energy: -80.750 where: short stacking energy: -56.888 Base-Backbone interact. energy: 1.170 local terms energy: -135.516711 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: 8.423 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: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -844.671718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.671718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.671718 (E_RNA) where: Base-Base interactions energy: -596.800 where: short stacking energy: -239.267 Base-Backbone interact. energy: 0.850 local terms energy: -248.722341 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -66.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -786.350365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.350365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.350365 (E_RNA) where: Base-Base interactions energy: -542.257 where: short stacking energy: -220.007 Base-Backbone interact. energy: -1.597 local terms energy: -242.496269 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -64.607 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: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -795.491010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.491010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.491010 (E_RNA) where: Base-Base interactions energy: -560.855 where: short stacking energy: -235.982 Base-Backbone interact. energy: -0.718 local terms energy: -233.917372 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -69.747 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: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -747.873648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.873648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.873648 (E_RNA) where: Base-Base interactions energy: -517.661 where: short stacking energy: -212.014 Base-Backbone interact. energy: -1.885 local terms energy: -228.328057 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -709.376397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.376397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.376397 (E_RNA) where: Base-Base interactions energy: -500.805 where: short stacking energy: -192.689 Base-Backbone interact. energy: -1.472 local terms energy: -207.099920 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -48.164 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: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -665.287646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.287646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.287646 (E_RNA) where: Base-Base interactions energy: -445.550 where: short stacking energy: -191.233 Base-Backbone interact. energy: -0.314 local terms energy: -219.423445 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -61.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -505.639751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.639751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.639751 (E_RNA) where: Base-Base interactions energy: -327.639 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.232 local terms energy: -177.768739 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -39.419 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: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -457.505068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.505068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.505068 (E_RNA) where: Base-Base interactions energy: -282.911 where: short stacking energy: -121.127 Base-Backbone interact. energy: -1.051 local terms energy: -173.542388 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -209.467292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.467292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.467292 (E_RNA) where: Base-Base interactions energy: -86.033 where: short stacking energy: -66.855 Base-Backbone interact. energy: -0.577 local terms energy: -122.857276 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: 5.948 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: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -208.011745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.011745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.011745 (E_RNA) where: Base-Base interactions energy: -47.553 where: short stacking energy: -46.508 Base-Backbone interact. energy: 0.696 local terms energy: -161.154775 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -837.540960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.540960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.540960 (E_RNA) where: Base-Base interactions energy: -586.770 where: short stacking energy: -233.190 Base-Backbone interact. energy: -1.084 local terms energy: -249.687262 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -68.533 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -799.413345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.413345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.413345 (E_RNA) where: Base-Base interactions energy: -559.649 where: short stacking energy: -224.422 Base-Backbone interact. energy: 0.243 local terms energy: -240.007238 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -70.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -777.276599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.276599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.276599 (E_RNA) where: Base-Base interactions energy: -533.264 where: short stacking energy: -218.589 Base-Backbone interact. energy: -0.736 local terms energy: -243.276397 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -65.665 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: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -734.187761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.187761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.187761 (E_RNA) where: Base-Base interactions energy: -522.489 where: short stacking energy: -190.494 Base-Backbone interact. energy: 0.186 local terms energy: -211.884625 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -735.471419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.471419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.471419 (E_RNA) where: Base-Base interactions energy: -505.940 where: short stacking energy: -202.732 Base-Backbone interact. energy: -1.682 local terms energy: -227.849823 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -58.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -662.323061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.323061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.323061 (E_RNA) where: Base-Base interactions energy: -449.690 where: short stacking energy: -201.074 Base-Backbone interact. energy: -0.861 local terms energy: -211.771650 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -62.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -504.230776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.230776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.230776 (E_RNA) where: Base-Base interactions energy: -323.708 where: short stacking energy: -152.477 Base-Backbone interact. energy: 1.540 local terms energy: -182.063462 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -436.236492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.236492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.236492 (E_RNA) where: Base-Base interactions energy: -264.510 where: short stacking energy: -112.857 Base-Backbone interact. energy: -0.013 local terms energy: -171.713475 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -196.600959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.600959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.600959 (E_RNA) where: Base-Base interactions energy: -69.672 where: short stacking energy: -69.672 Base-Backbone interact. energy: 0.494 local terms energy: -127.423148 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.890 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -190.665862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.665862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.665862 (E_RNA) where: Base-Base interactions energy: -59.629 where: short stacking energy: -46.529 Base-Backbone interact. energy: 4.047 local terms energy: -135.083356 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -813.790133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.790133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.790133 (E_RNA) where: Base-Base interactions energy: -557.516 where: short stacking energy: -225.037 Base-Backbone interact. energy: -0.940 local terms energy: -255.334656 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -71.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -820.855374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.855374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.855374 (E_RNA) where: Base-Base interactions energy: -562.776 where: short stacking energy: -234.062 Base-Backbone interact. energy: -3.153 local terms energy: -254.925733 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -67.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -748.852840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.852840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.852840 (E_RNA) where: Base-Base interactions energy: -530.903 where: short stacking energy: -200.782 Base-Backbone interact. energy: 0.263 local terms energy: -218.213569 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -48.299 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: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -767.850128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.850128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.850128 (E_RNA) where: Base-Base interactions energy: -542.960 where: short stacking energy: -209.005 Base-Backbone interact. energy: 0.496 local terms energy: -225.385870 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -64.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -710.535492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.535492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.535492 (E_RNA) where: Base-Base interactions energy: -485.634 where: short stacking energy: -205.074 Base-Backbone interact. energy: -0.263 local terms energy: -224.638289 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -65.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -679.098377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.098377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.098377 (E_RNA) where: Base-Base interactions energy: -462.301 where: short stacking energy: -196.073 Base-Backbone interact. energy: -0.772 local terms energy: -216.026249 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -56.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -486.369364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.369364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.369364 (E_RNA) where: Base-Base interactions energy: -307.121 where: short stacking energy: -143.478 Base-Backbone interact. energy: -1.531 local terms energy: -177.718224 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -421.918587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.918587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.918587 (E_RNA) where: Base-Base interactions energy: -267.822 where: short stacking energy: -110.085 Base-Backbone interact. energy: 8.691 local terms energy: -162.787387 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -221.886018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.886018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.886018 (E_RNA) where: Base-Base interactions energy: -85.876 where: short stacking energy: -70.225 Base-Backbone interact. energy: -0.585 local terms energy: -135.425128 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -15.355 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: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -184.694633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.694633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.694633 (E_RNA) where: Base-Base interactions energy: -53.092 where: short stacking energy: -49.543 Base-Backbone interact. energy: -0.557 local terms energy: -131.046243 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: 4.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -809.965285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.965285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.965285 (E_RNA) where: Base-Base interactions energy: -552.729 where: short stacking energy: -236.871 Base-Backbone interact. energy: -0.794 local terms energy: -256.442470 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -70.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -807.156991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.156991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.156991 (E_RNA) where: Base-Base interactions energy: -560.744 where: short stacking energy: -223.830 Base-Backbone interact. energy: -0.804 local terms energy: -245.609687 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -65.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -750.147356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.147356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.147356 (E_RNA) where: Base-Base interactions energy: -533.720 where: short stacking energy: -207.591 Base-Backbone interact. energy: -0.927 local terms energy: -215.499746 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -53.418 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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -728.924939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.924939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.924939 (E_RNA) where: Base-Base interactions energy: -495.244 where: short stacking energy: -216.405 Base-Backbone interact. energy: -0.477 local terms energy: -233.204694 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -64.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -756.516997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.516997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.516997 (E_RNA) where: Base-Base interactions energy: -528.738 where: short stacking energy: -214.457 Base-Backbone interact. energy: -2.425 local terms energy: -225.354736 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -60.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -685.863484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.863484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.863484 (E_RNA) where: Base-Base interactions energy: -466.712 where: short stacking energy: -189.125 Base-Backbone interact. energy: -1.567 local terms energy: -217.584706 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -54.756 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: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -475.566135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.566135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.566135 (E_RNA) where: Base-Base interactions energy: -291.176 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.717 local terms energy: -183.673648 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -447.155955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.155955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.155955 (E_RNA) where: Base-Base interactions energy: -283.516 where: short stacking energy: -118.640 Base-Backbone interact. energy: -1.065 local terms energy: -162.575434 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -209.043815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.043815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.043815 (E_RNA) where: Base-Base interactions energy: -78.236 where: short stacking energy: -54.558 Base-Backbone interact. energy: -0.567 local terms energy: -130.240141 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: 3.687 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: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -194.076946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.076946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.076946 (E_RNA) where: Base-Base interactions energy: -63.754 where: short stacking energy: -36.724 Base-Backbone interact. energy: 0.015 local terms energy: -130.338750 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: 11.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -830.087099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.087099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.087099 (E_RNA) where: Base-Base interactions energy: -577.359 where: short stacking energy: -239.008 Base-Backbone interact. energy: -1.638 local terms energy: -251.089627 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -69.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -800.660766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.660766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.660766 (E_RNA) where: Base-Base interactions energy: -554.665 where: short stacking energy: -213.956 Base-Backbone interact. energy: -0.041 local terms energy: -245.955247 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -67.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -738.191839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.191839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.191839 (E_RNA) where: Base-Base interactions energy: -515.241 where: short stacking energy: -180.917 Base-Backbone interact. energy: -2.261 local terms energy: -220.689325 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -728.811297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.811297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.811297 (E_RNA) where: Base-Base interactions energy: -502.789 where: short stacking energy: -189.966 Base-Backbone interact. energy: -2.624 local terms energy: -223.399040 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -58.616 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: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -745.229598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.229598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.229598 (E_RNA) where: Base-Base interactions energy: -526.982 where: short stacking energy: -210.763 Base-Backbone interact. energy: -0.571 local terms energy: -217.676825 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -650.627261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.627261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.627261 (E_RNA) where: Base-Base interactions energy: -433.110 where: short stacking energy: -180.192 Base-Backbone interact. energy: 1.498 local terms energy: -219.015414 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -49.442 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: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -497.870034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.870034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.870034 (E_RNA) where: Base-Base interactions energy: -318.029 where: short stacking energy: -137.244 Base-Backbone interact. energy: 0.264 local terms energy: -180.104341 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -30.211 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: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -444.591965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.591965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.591965 (E_RNA) where: Base-Base interactions energy: -267.742 where: short stacking energy: -127.544 Base-Backbone interact. energy: -0.568 local terms energy: -176.281848 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -205.924084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.924084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.924084 (E_RNA) where: Base-Base interactions energy: -67.544 where: short stacking energy: -61.678 Base-Backbone interact. energy: -3.668 local terms energy: -134.711614 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: 3.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -177.830932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.830932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.830932 (E_RNA) where: Base-Base interactions energy: -57.704 where: short stacking energy: -55.602 Base-Backbone interact. energy: 3.641 local terms energy: -123.768133 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -8.452 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -829.852602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.852602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.852602 (E_RNA) where: Base-Base interactions energy: -585.855 where: short stacking energy: -232.353 Base-Backbone interact. energy: 0.100 local terms energy: -244.097529 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -785.779852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.779852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.779852 (E_RNA) where: Base-Base interactions energy: -543.509 where: short stacking energy: -221.153 Base-Backbone interact. energy: 0.336 local terms energy: -242.606332 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -70.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -753.288273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.288273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.288273 (E_RNA) where: Base-Base interactions energy: -530.936 where: short stacking energy: -212.468 Base-Backbone interact. energy: -1.004 local terms energy: -221.348482 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -743.288341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.288341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.288341 (E_RNA) where: Base-Base interactions energy: -513.871 where: short stacking energy: -209.131 Base-Backbone interact. energy: -2.425 local terms energy: -226.993046 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -61.098 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: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -736.919413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.919413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.919413 (E_RNA) where: Base-Base interactions energy: -529.253 where: short stacking energy: -203.801 Base-Backbone interact. energy: -1.488 local terms energy: -206.177780 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -68.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -662.793403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.793403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.793403 (E_RNA) where: Base-Base interactions energy: -445.642 where: short stacking energy: -194.146 Base-Backbone interact. energy: -1.315 local terms energy: -215.836497 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -54.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -537.020685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.020685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.020685 (E_RNA) where: Base-Base interactions energy: -343.257 where: short stacking energy: -151.080 Base-Backbone interact. energy: -0.242 local terms energy: -193.522230 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -39.470 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: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -475.594942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.594942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.594942 (E_RNA) where: Base-Base interactions energy: -299.572 where: short stacking energy: -132.125 Base-Backbone interact. energy: -0.344 local terms energy: -175.678947 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -206.768385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.768385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.768385 (E_RNA) where: Base-Base interactions energy: -64.879 where: short stacking energy: -60.820 Base-Backbone interact. energy: -0.672 local terms energy: -141.217197 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -213.836592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.836592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.836592 (E_RNA) where: Base-Base interactions energy: -70.363 where: short stacking energy: -61.013 Base-Backbone interact. energy: 0.442 local terms energy: -143.915897 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -841.257051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.257051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.257051 (E_RNA) where: Base-Base interactions energy: -580.197 where: short stacking energy: -218.856 Base-Backbone interact. energy: -2.185 local terms energy: -258.874635 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -69.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -759.047144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.047144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.047144 (E_RNA) where: Base-Base interactions energy: -517.440 where: short stacking energy: -206.652 Base-Backbone interact. energy: -1.709 local terms energy: -239.897832 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -782.484732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.484732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.484732 (E_RNA) where: Base-Base interactions energy: -552.345 where: short stacking energy: -238.153 Base-Backbone interact. energy: 0.881 local terms energy: -231.020988 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -64.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -743.422132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.422132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.422132 (E_RNA) where: Base-Base interactions energy: -520.317 where: short stacking energy: -188.422 Base-Backbone interact. energy: -1.832 local terms energy: -221.273481 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -736.786492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.786492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.786492 (E_RNA) where: Base-Base interactions energy: -512.205 where: short stacking energy: -206.967 Base-Backbone interact. energy: -1.341 local terms energy: -223.240240 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -57.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -685.574736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.574736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.574736 (E_RNA) where: Base-Base interactions energy: -472.787 where: short stacking energy: -209.037 Base-Backbone interact. energy: 1.962 local terms energy: -214.749937 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -60.252 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -485.897008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.897008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.897008 (E_RNA) where: Base-Base interactions energy: -303.227 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.371 local terms energy: -182.299156 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -524.688451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.688451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.688451 (E_RNA) where: Base-Base interactions energy: -330.781 where: short stacking energy: -147.458 Base-Backbone interact. energy: 0.279 local terms energy: -194.187096 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -40.627 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: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -248.344031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.344031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.344031 (E_RNA) where: Base-Base interactions energy: -91.693 where: short stacking energy: -55.397 Base-Backbone interact. energy: -2.867 local terms energy: -153.784468 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -22.424 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: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -217.540960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.540960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.540960 (E_RNA) where: Base-Base interactions energy: -108.977 where: short stacking energy: -81.714 Base-Backbone interact. energy: -0.883 local terms energy: -107.681263 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -1.423 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: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -832.425917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.425917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.425917 (E_RNA) where: Base-Base interactions energy: -578.872 where: short stacking energy: -231.036 Base-Backbone interact. energy: -0.281 local terms energy: -253.273303 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -65.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -776.612408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.612408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.612408 (E_RNA) where: Base-Base interactions energy: -544.214 where: short stacking energy: -232.901 Base-Backbone interact. energy: -1.211 local terms energy: -231.187914 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -70.188 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: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -766.625628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.625628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.625628 (E_RNA) where: Base-Base interactions energy: -543.045 where: short stacking energy: -204.141 Base-Backbone interact. energy: -0.891 local terms energy: -222.689727 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -58.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -754.589149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.589149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.589149 (E_RNA) where: Base-Base interactions energy: -540.266 where: short stacking energy: -203.337 Base-Backbone interact. energy: 0.222 local terms energy: -214.545746 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -52.767 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: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -728.988509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.988509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.988509 (E_RNA) where: Base-Base interactions energy: -503.208 where: short stacking energy: -199.965 Base-Backbone interact. energy: -2.211 local terms energy: -223.569529 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -659.364189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.364189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.364189 (E_RNA) where: Base-Base interactions energy: -454.877 where: short stacking energy: -202.217 Base-Backbone interact. energy: -0.941 local terms energy: -203.547126 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -54.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -527.307248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.307248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.307248 (E_RNA) where: Base-Base interactions energy: -352.921 where: short stacking energy: -155.156 Base-Backbone interact. energy: 0.112 local terms energy: -174.497542 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -41.905 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: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -530.073177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.073177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.073177 (E_RNA) where: Base-Base interactions energy: -332.227 where: short stacking energy: -164.332 Base-Backbone interact. energy: -1.469 local terms energy: -196.377056 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -46.002 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -307.136948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.136948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.136948 (E_RNA) where: Base-Base interactions energy: -156.109 where: short stacking energy: -68.162 Base-Backbone interact. energy: 1.529 local terms energy: -152.557175 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -12.800 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: 277 Temperature: 1.350000 Total energy: -177.654259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.654259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.654259 (E_RNA) where: Base-Base interactions energy: -46.692 where: short stacking energy: -46.692 Base-Backbone interact. energy: 0.021 local terms energy: -130.983811 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: 5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -853.521589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.521589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.521589 (E_RNA) where: Base-Base interactions energy: -600.033 where: short stacking energy: -242.346 Base-Backbone interact. energy: -2.593 local terms energy: -250.895840 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -72.529 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: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -774.201395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.201395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.201395 (E_RNA) where: Base-Base interactions energy: -528.543 where: short stacking energy: -219.050 Base-Backbone interact. energy: -2.057 local terms energy: -243.601640 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -66.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -755.390572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.390572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.390572 (E_RNA) where: Base-Base interactions energy: -522.112 where: short stacking energy: -187.365 Base-Backbone interact. energy: 0.397 local terms energy: -233.676051 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -55.455 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: 278 Temperature: 1.050000 Total energy: -762.153944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.153944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.153944 (E_RNA) where: Base-Base interactions energy: -537.309 where: short stacking energy: -216.962 Base-Backbone interact. energy: 0.897 local terms energy: -225.742155 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -59.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -688.654008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.654008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.654008 (E_RNA) where: Base-Base interactions energy: -470.015 where: short stacking energy: -197.418 Base-Backbone interact. energy: -0.345 local terms energy: -218.293758 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -56.345 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: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -677.765779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.765779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.765779 (E_RNA) where: Base-Base interactions energy: -474.035 where: short stacking energy: -187.350 Base-Backbone interact. energy: 0.790 local terms energy: -204.520431 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -47.871 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: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -550.357351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.357351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.357351 (E_RNA) where: Base-Base interactions energy: -362.901 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.496 local terms energy: -186.960160 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -468.361783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.361783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.361783 (E_RNA) where: Base-Base interactions energy: -281.634 where: short stacking energy: -121.389 Base-Backbone interact. energy: -1.549 local terms energy: -185.178962 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -35.886 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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -324.857708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.857708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.857708 (E_RNA) where: Base-Base interactions energy: -172.625 where: short stacking energy: -90.565 Base-Backbone interact. energy: -1.496 local terms energy: -150.736791 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -198.363324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.363324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.363324 (E_RNA) where: Base-Base interactions energy: -75.413 where: short stacking energy: -55.257 Base-Backbone interact. energy: -1.438 local terms energy: -121.512068 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: 7.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -834.981269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.981269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.981269 (E_RNA) where: Base-Base interactions energy: -584.973 where: short stacking energy: -237.305 Base-Backbone interact. energy: -1.372 local terms energy: -248.636547 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -67.844 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: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -775.024846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.024846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.024846 (E_RNA) where: Base-Base interactions energy: -550.955 where: short stacking energy: -224.305 Base-Backbone interact. energy: 1.766 local terms energy: -225.836346 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -65.179 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: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -742.552819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.552819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.552819 (E_RNA) where: Base-Base interactions energy: -534.237 where: short stacking energy: -204.519 Base-Backbone interact. energy: -0.197 local terms energy: -208.119154 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -50.947 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: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -742.351212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.351212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.351212 (E_RNA) where: Base-Base interactions energy: -529.102 where: short stacking energy: -214.269 Base-Backbone interact. energy: 2.170 local terms energy: -215.419987 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -697.101741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.101741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.101741 (E_RNA) where: Base-Base interactions energy: -471.621 where: short stacking energy: -215.499 Base-Backbone interact. energy: -0.899 local terms energy: -224.581529 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -68.409 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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -689.944428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.944428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.944428 (E_RNA) where: Base-Base interactions energy: -475.197 where: short stacking energy: -179.184 Base-Backbone interact. energy: -0.009 local terms energy: -214.738175 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -531.770820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.770820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.770820 (E_RNA) where: Base-Base interactions energy: -354.548 where: short stacking energy: -153.955 Base-Backbone interact. energy: -1.326 local terms energy: -175.897211 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -491.077661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.077661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.077661 (E_RNA) where: Base-Base interactions energy: -315.985 where: short stacking energy: -142.515 Base-Backbone interact. energy: -1.915 local terms energy: -173.177770 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -289.377094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.377094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.377094 (E_RNA) where: Base-Base interactions energy: -142.735 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.480 local terms energy: -146.162122 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -11.053 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: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -213.822297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.822297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.822297 (E_RNA) where: Base-Base interactions energy: -103.346 where: short stacking energy: -55.139 Base-Backbone interact. energy: 0.830 local terms energy: -111.307062 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: 15.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -835.349525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.349525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.349525 (E_RNA) where: Base-Base interactions energy: -583.785 where: short stacking energy: -221.673 Base-Backbone interact. energy: 0.597 local terms energy: -252.162027 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -71.935 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: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -774.370406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.370406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.370406 (E_RNA) where: Base-Base interactions energy: -534.425 where: short stacking energy: -211.731 Base-Backbone interact. energy: 1.405 local terms energy: -241.350444 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -61.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -759.860786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.860786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.860786 (E_RNA) where: Base-Base interactions energy: -540.933 where: short stacking energy: -217.928 Base-Backbone interact. energy: -2.117 local terms energy: -216.811004 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -52.221 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: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -768.725925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.725925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.725925 (E_RNA) where: Base-Base interactions energy: -532.120 where: short stacking energy: -224.230 Base-Backbone interact. energy: -1.646 local terms energy: -234.959814 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -64.472 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: 280 Temperature: 1.100000 Total energy: -720.841998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.841998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.841998 (E_RNA) where: Base-Base interactions energy: -495.847 where: short stacking energy: -201.673 Base-Backbone interact. energy: -1.358 local terms energy: -223.636917 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -63.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -677.477511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.477511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.477511 (E_RNA) where: Base-Base interactions energy: -455.464 where: short stacking energy: -188.916 Base-Backbone interact. energy: -0.561 local terms energy: -221.451880 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -550.736550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.736550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.736550 (E_RNA) where: Base-Base interactions energy: -362.626 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.522 local terms energy: -187.588312 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -508.855025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.855025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.855025 (E_RNA) where: Base-Base interactions energy: -323.622 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.661 local terms energy: -184.572115 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -275.799290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.799290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.799290 (E_RNA) where: Base-Base interactions energy: -133.776 where: short stacking energy: -73.148 Base-Backbone interact. energy: -1.407 local terms energy: -140.616267 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -193.337056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.337056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.337056 (E_RNA) where: Base-Base interactions energy: -75.163 where: short stacking energy: -44.070 Base-Backbone interact. energy: -0.999 local terms energy: -117.175164 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: 8.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -829.098308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.098308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.098308 (E_RNA) where: Base-Base interactions energy: -590.185 where: short stacking energy: -239.339 Base-Backbone interact. energy: 2.971 local terms energy: -241.885032 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -66.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -781.325957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.325957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.325957 (E_RNA) where: Base-Base interactions energy: -544.053 where: short stacking energy: -224.867 Base-Backbone interact. energy: -2.341 local terms energy: -234.931836 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -68.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -743.510180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.510180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.510180 (E_RNA) where: Base-Base interactions energy: -524.320 where: short stacking energy: -207.110 Base-Backbone interact. energy: 1.379 local terms energy: -220.569178 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -48.872 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: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -736.227815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.227815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.227815 (E_RNA) where: Base-Base interactions energy: -505.040 where: short stacking energy: -194.277 Base-Backbone interact. energy: -0.384 local terms energy: -230.803443 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -64.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -724.696425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.696425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.696425 (E_RNA) where: Base-Base interactions energy: -491.074 where: short stacking energy: -194.145 Base-Backbone interact. energy: -1.371 local terms energy: -232.251194 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -62.573 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: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -671.908925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.908925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.908925 (E_RNA) where: Base-Base interactions energy: -459.798 where: short stacking energy: -193.951 Base-Backbone interact. energy: -1.858 local terms energy: -210.252300 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -58.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -615.388616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.388616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.388616 (E_RNA) where: Base-Base interactions energy: -413.712 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.636 local terms energy: -201.040227 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -47.887 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: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -496.519978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.519978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.519978 (E_RNA) where: Base-Base interactions energy: -309.941 where: short stacking energy: -140.291 Base-Backbone interact. energy: -0.228 local terms energy: -186.351147 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -39.446 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: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -270.831825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.831825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.831825 (E_RNA) where: Base-Base interactions energy: -128.558 where: short stacking energy: -69.534 Base-Backbone interact. energy: 1.043 local terms energy: -143.316568 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -195.478527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.478527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.478527 (E_RNA) where: Base-Base interactions energy: -64.161 where: short stacking energy: -47.619 Base-Backbone interact. energy: -0.183 local terms energy: -131.133874 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -841.343132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.343132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.343132 (E_RNA) where: Base-Base interactions energy: -595.151 where: short stacking energy: -250.444 Base-Backbone interact. energy: 1.087 local terms energy: -247.278901 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -71.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -774.944834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.944834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.944834 (E_RNA) where: Base-Base interactions energy: -529.640 where: short stacking energy: -214.274 Base-Backbone interact. energy: -0.830 local terms energy: -244.474757 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -65.576 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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -764.232399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.232399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.232399 (E_RNA) where: Base-Base interactions energy: -528.692 where: short stacking energy: -191.492 Base-Backbone interact. energy: 0.095 local terms energy: -235.635681 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -61.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -721.481463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.481463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.481463 (E_RNA) where: Base-Base interactions energy: -520.239 where: short stacking energy: -204.786 Base-Backbone interact. energy: -2.452 local terms energy: -198.789921 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -669.331668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.331668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.331668 (E_RNA) where: Base-Base interactions energy: -465.958 where: short stacking energy: -194.310 Base-Backbone interact. energy: -0.795 local terms energy: -202.578987 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -55.365 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: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -699.565787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.565787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.565787 (E_RNA) where: Base-Base interactions energy: -502.539 where: short stacking energy: -192.883 Base-Backbone interact. energy: 1.374 local terms energy: -198.401183 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -584.300398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.300398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.300398 (E_RNA) where: Base-Base interactions energy: -383.853 where: short stacking energy: -165.729 Base-Backbone interact. energy: 3.129 local terms energy: -203.576559 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -513.804623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.804623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.804623 (E_RNA) where: Base-Base interactions energy: -327.995 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.731 local terms energy: -185.078560 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -207.602284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.602284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.602284 (E_RNA) where: Base-Base interactions energy: -63.926 where: short stacking energy: -57.860 Base-Backbone interact. energy: -0.153 local terms energy: -143.523268 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -8.422 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: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -214.868563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.868563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.868563 (E_RNA) where: Base-Base interactions energy: -86.035 where: short stacking energy: -53.513 Base-Backbone interact. energy: -0.393 local terms energy: -128.440811 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -18.599 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: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -841.474856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.474856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.474856 (E_RNA) where: Base-Base interactions energy: -589.576 where: short stacking energy: -235.270 Base-Backbone interact. energy: -1.403 local terms energy: -250.495622 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -73.795 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: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -782.451119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.451119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.451119 (E_RNA) where: Base-Base interactions energy: -531.572 where: short stacking energy: -221.003 Base-Backbone interact. energy: -0.913 local terms energy: -249.965766 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -73.421 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: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -745.413689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.413689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.413689 (E_RNA) where: Base-Base interactions energy: -511.466 where: short stacking energy: -212.251 Base-Backbone interact. energy: -1.192 local terms energy: -232.755646 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -60.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -716.922440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.922440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.922440 (E_RNA) where: Base-Base interactions energy: -521.221 where: short stacking energy: -190.419 Base-Backbone interact. energy: -0.177 local terms energy: -195.524188 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -672.802326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.802326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.802326 (E_RNA) where: Base-Base interactions energy: -451.781 where: short stacking energy: -201.689 Base-Backbone interact. energy: -0.887 local terms energy: -220.134073 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -55.429 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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -704.801069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.801069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.801069 (E_RNA) where: Base-Base interactions energy: -497.396 where: short stacking energy: -196.526 Base-Backbone interact. energy: 1.604 local terms energy: -209.009606 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -583.548173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.548173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548173 (E_RNA) where: Base-Base interactions energy: -389.391 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.982 local terms energy: -193.174553 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -42.122 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -500.467450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.467450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.467450 (E_RNA) where: Base-Base interactions energy: -328.056 where: short stacking energy: -160.106 Base-Backbone interact. energy: 0.759 local terms energy: -173.170488 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -198.530413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.530413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.530413 (E_RNA) where: Base-Base interactions energy: -75.758 where: short stacking energy: -53.776 Base-Backbone interact. energy: 1.404 local terms energy: -124.177026 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: 12.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -205.796124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.796124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.796124 (E_RNA) where: Base-Base interactions energy: -84.922 where: short stacking energy: -68.809 Base-Backbone interact. energy: -0.218 local terms energy: -120.656335 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -836.034188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.034188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.034188 (E_RNA) where: Base-Base interactions energy: -592.717 where: short stacking energy: -234.174 Base-Backbone interact. energy: -1.770 local terms energy: -241.547465 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -66.252 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: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -765.646103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.646103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.646103 (E_RNA) where: Base-Base interactions energy: -517.863 where: short stacking energy: -213.416 Base-Backbone interact. energy: -0.939 local terms energy: -246.843889 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -69.735 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: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -739.589097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.589097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.589097 (E_RNA) where: Base-Base interactions energy: -517.692 where: short stacking energy: -200.448 Base-Backbone interact. energy: 0.082 local terms energy: -221.979578 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -56.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -730.278433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.278433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.278433 (E_RNA) where: Base-Base interactions energy: -523.033 where: short stacking energy: -210.279 Base-Backbone interact. energy: -1.598 local terms energy: -205.647375 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -46.516 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -728.618288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.618288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.618288 (E_RNA) where: Base-Base interactions energy: -512.885 where: short stacking energy: -205.727 Base-Backbone interact. energy: 0.406 local terms energy: -216.139498 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -59.099 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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -673.069372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.069372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.069372 (E_RNA) where: Base-Base interactions energy: -450.036 where: short stacking energy: -202.097 Base-Backbone interact. energy: 1.486 local terms energy: -224.519426 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -61.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -559.533500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.533500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.533500 (E_RNA) where: Base-Base interactions energy: -377.832 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.956 local terms energy: -180.745283 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -480.104282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.104282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.104282 (E_RNA) where: Base-Base interactions energy: -304.317 where: short stacking energy: -136.677 Base-Backbone interact. energy: -1.017 local terms energy: -174.770681 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -205.729605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.729605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.729605 (E_RNA) where: Base-Base interactions energy: -86.630 where: short stacking energy: -60.433 Base-Backbone interact. energy: 0.134 local terms energy: -119.233522 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: 7.421 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: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -196.575365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.575365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.575365 (E_RNA) where: Base-Base interactions energy: -61.803 where: short stacking energy: -58.930 Base-Backbone interact. energy: 5.430 local terms energy: -140.202978 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -13.540 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: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -837.551359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.551359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.551359 (E_RNA) where: Base-Base interactions energy: -595.649 where: short stacking energy: -228.191 Base-Backbone interact. energy: -1.119 local terms energy: -240.783394 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -63.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -781.043339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.043339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.043339 (E_RNA) where: Base-Base interactions energy: -551.201 where: short stacking energy: -232.709 Base-Backbone interact. energy: -0.167 local terms energy: -229.675519 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -65.371 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: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -755.582237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.582237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.582237 (E_RNA) where: Base-Base interactions energy: -527.834 where: short stacking energy: -213.320 Base-Backbone interact. energy: -1.890 local terms energy: -225.857911 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -59.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -718.849407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.849407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.849407 (E_RNA) where: Base-Base interactions energy: -506.276 where: short stacking energy: -183.021 Base-Backbone interact. energy: -1.363 local terms energy: -211.210922 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -720.450050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.450050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.450050 (E_RNA) where: Base-Base interactions energy: -497.402 where: short stacking energy: -209.578 Base-Backbone interact. energy: 0.658 local terms energy: -223.706143 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -63.010 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: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -650.290689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.290689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.290689 (E_RNA) where: Base-Base interactions energy: -438.283 where: short stacking energy: -191.414 Base-Backbone interact. energy: -1.136 local terms energy: -210.871845 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -61.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -581.119415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.119415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.119415 (E_RNA) where: Base-Base interactions energy: -400.981 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.935 local terms energy: -179.203181 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -467.822107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.822107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.822107 (E_RNA) where: Base-Base interactions energy: -296.642 where: short stacking energy: -139.969 Base-Backbone interact. energy: -1.103 local terms energy: -170.077107 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -37.903 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: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -243.864233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.864233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.864233 (E_RNA) where: Base-Base interactions energy: -119.520 where: short stacking energy: -74.842 Base-Backbone interact. energy: -0.779 local terms energy: -123.565877 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -228.394568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.394568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.394568 (E_RNA) where: Base-Base interactions energy: -108.624 where: short stacking energy: -67.512 Base-Backbone interact. energy: -0.579 local terms energy: -119.191602 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: 6.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -844.338463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.338463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.338463 (E_RNA) where: Base-Base interactions energy: -583.112 where: short stacking energy: -234.738 Base-Backbone interact. energy: -1.186 local terms energy: -260.040479 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -72.106 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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -777.591077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.591077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.591077 (E_RNA) where: Base-Base interactions energy: -532.111 where: short stacking energy: -229.009 Base-Backbone interact. energy: -1.726 local terms energy: -243.754012 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -67.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -749.444648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.444648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.444648 (E_RNA) where: Base-Base interactions energy: -538.099 where: short stacking energy: -208.532 Base-Backbone interact. energy: -0.804 local terms energy: -210.541982 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -59.337 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: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -727.726467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.726467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.726467 (E_RNA) where: Base-Base interactions energy: -515.834 where: short stacking energy: -209.213 Base-Backbone interact. energy: 5.299 local terms energy: -217.191244 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -51.446 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: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -742.369134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.369134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.369134 (E_RNA) where: Base-Base interactions energy: -509.340 where: short stacking energy: -208.599 Base-Backbone interact. energy: -1.457 local terms energy: -231.571608 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -65.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -606.449609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.449609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.449609 (E_RNA) where: Base-Base interactions energy: -407.759 where: short stacking energy: -178.987 Base-Backbone interact. energy: -1.200 local terms energy: -197.490021 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -51.422 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -553.237667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.237667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.237667 (E_RNA) where: Base-Base interactions energy: -384.341 where: short stacking energy: -165.982 Base-Backbone interact. energy: 0.188 local terms energy: -169.084012 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -489.968522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.968522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.968522 (E_RNA) where: Base-Base interactions energy: -304.951 where: short stacking energy: -159.143 Base-Backbone interact. energy: 1.599 local terms energy: -186.616331 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -201.376210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.376210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.376210 (E_RNA) where: Base-Base interactions energy: -67.843 where: short stacking energy: -60.856 Base-Backbone interact. energy: 4.897 local terms energy: -138.430964 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: 1.235 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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -234.474276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.474276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.474276 (E_RNA) where: Base-Base interactions energy: -111.211 where: short stacking energy: -59.394 Base-Backbone interact. energy: 0.259 local terms energy: -123.521993 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: 2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -831.618837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.618837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.618837 (E_RNA) where: Base-Base interactions energy: -582.296 where: short stacking energy: -234.955 Base-Backbone interact. energy: -0.708 local terms energy: -248.614351 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -72.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -773.094258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.094258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.094258 (E_RNA) where: Base-Base interactions energy: -538.741 where: short stacking energy: -211.274 Base-Backbone interact. energy: -1.409 local terms energy: -232.943553 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -59.285 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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -773.307619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.307619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.307619 (E_RNA) where: Base-Base interactions energy: -526.786 where: short stacking energy: -207.418 Base-Backbone interact. energy: -2.183 local terms energy: -244.338484 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -69.587 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: 287 Temperature: 1.050000 Total energy: -755.037455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.037455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.037455 (E_RNA) where: Base-Base interactions energy: -539.314 where: short stacking energy: -220.275 Base-Backbone interact. energy: -0.838 local terms energy: -214.885093 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -65.040 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: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -709.318022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.318022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.318022 (E_RNA) where: Base-Base interactions energy: -503.467 where: short stacking energy: -183.270 Base-Backbone interact. energy: -1.036 local terms energy: -204.814663 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -634.985828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.985828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.985828 (E_RNA) where: Base-Base interactions energy: -433.622 where: short stacking energy: -193.263 Base-Backbone interact. energy: -0.606 local terms energy: -200.757497 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -523.195464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.195464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.195464 (E_RNA) where: Base-Base interactions energy: -347.495 where: short stacking energy: -138.244 Base-Backbone interact. energy: 1.454 local terms energy: -177.154792 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -464.338730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.338730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.338730 (E_RNA) where: Base-Base interactions energy: -294.528 where: short stacking energy: -125.737 Base-Backbone interact. energy: -0.725 local terms energy: -169.086319 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -213.584684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.584684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.584684 (E_RNA) where: Base-Base interactions energy: -72.263 where: short stacking energy: -57.407 Base-Backbone interact. energy: 0.546 local terms energy: -141.867303 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -195.709152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.709152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.709152 (E_RNA) where: Base-Base interactions energy: -80.897 where: short stacking energy: -72.659 Base-Backbone interact. energy: -0.761 local terms energy: -114.050768 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -831.598859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.598859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.598859 (E_RNA) where: Base-Base interactions energy: -572.195 where: short stacking energy: -223.794 Base-Backbone interact. energy: -0.730 local terms energy: -258.673930 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -66.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -777.350262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.350262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.350262 (E_RNA) where: Base-Base interactions energy: -542.591 where: short stacking energy: -227.904 Base-Backbone interact. energy: -1.068 local terms energy: -233.691454 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -67.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -752.681712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.681712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.681712 (E_RNA) where: Base-Base interactions energy: -526.483 where: short stacking energy: -209.144 Base-Backbone interact. energy: -1.933 local terms energy: -224.265478 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -65.977 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: 288 Temperature: 1.050000 Total energy: -740.051498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.051498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.051498 (E_RNA) where: Base-Base interactions energy: -516.662 where: short stacking energy: -201.677 Base-Backbone interact. energy: 0.597 local terms energy: -223.986074 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -62.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -713.717781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.717781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.717781 (E_RNA) where: Base-Base interactions energy: -517.335 where: short stacking energy: -180.846 Base-Backbone interact. energy: -0.236 local terms energy: -196.146670 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -636.453712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.453712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.453712 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -184.703 Base-Backbone interact. energy: -2.169 local terms energy: -196.627091 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -53.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -551.897618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.897618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.897618 (E_RNA) where: Base-Base interactions energy: -349.152 where: short stacking energy: -148.069 Base-Backbone interact. energy: 0.113 local terms energy: -202.858677 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -470.714514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.714514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.714514 (E_RNA) where: Base-Base interactions energy: -308.723 where: short stacking energy: -130.143 Base-Backbone interact. energy: -1.184 local terms energy: -160.807883 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -201.390832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.390832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.390832 (E_RNA) where: Base-Base interactions energy: -73.676 where: short stacking energy: -57.288 Base-Backbone interact. energy: -0.774 local terms energy: -126.940888 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: 11.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -184.909980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.909980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.909980 (E_RNA) where: Base-Base interactions energy: -69.076 where: short stacking energy: -50.695 Base-Backbone interact. energy: -1.087 local terms energy: -114.747150 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: 9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -827.249139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.249139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.249139 (E_RNA) where: Base-Base interactions energy: -577.076 where: short stacking energy: -231.740 Base-Backbone interact. energy: -2.378 local terms energy: -247.794445 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -66.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -772.434267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.434267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.434267 (E_RNA) where: Base-Base interactions energy: -544.330 where: short stacking energy: -210.266 Base-Backbone interact. energy: -1.832 local terms energy: -226.271776 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -63.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -748.062314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.062314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.062314 (E_RNA) where: Base-Base interactions energy: -518.257 where: short stacking energy: -219.344 Base-Backbone interact. energy: -1.273 local terms energy: -228.532839 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -66.477 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: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -720.444060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.444060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.444060 (E_RNA) where: Base-Base interactions energy: -510.863 where: short stacking energy: -207.421 Base-Backbone interact. energy: 3.248 local terms energy: -212.829131 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -53.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -686.006940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.006940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.006940 (E_RNA) where: Base-Base interactions energy: -478.898 where: short stacking energy: -171.869 Base-Backbone interact. energy: -1.912 local terms energy: -205.196815 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -41.706 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: 289 Temperature: 1.150000 Total energy: -669.388188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.388188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.388188 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -192.659 Base-Backbone interact. energy: -0.498 local terms energy: -232.613909 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -559.092065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.092065 (E_RNA) where: Base-Base interactions energy: -362.682 where: short stacking energy: -133.292 Base-Backbone interact. energy: -0.362 local terms energy: -196.048003 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -460.948479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.948479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.948479 (E_RNA) where: Base-Base interactions energy: -291.529 where: short stacking energy: -135.325 Base-Backbone interact. energy: -0.502 local terms energy: -168.917670 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -220.876896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.876896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.876896 (E_RNA) where: Base-Base interactions energy: -80.591 where: short stacking energy: -64.200 Base-Backbone interact. energy: -1.037 local terms energy: -139.248883 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: 2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -212.758342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.758342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.758342 (E_RNA) where: Base-Base interactions energy: -61.769 where: short stacking energy: -56.422 Base-Backbone interact. energy: -0.428 local terms energy: -150.560841 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: 2.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -841.714529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.714529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.714529 (E_RNA) where: Base-Base interactions energy: -596.263 where: short stacking energy: -249.922 Base-Backbone interact. energy: -0.126 local terms energy: -245.325102 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -73.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -779.019532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.019532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.019532 (E_RNA) where: Base-Base interactions energy: -554.135 where: short stacking energy: -199.055 Base-Backbone interact. energy: -0.716 local terms energy: -224.168779 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -56.575 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: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -766.944769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.944769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.944769 (E_RNA) where: Base-Base interactions energy: -532.231 where: short stacking energy: -229.491 Base-Backbone interact. energy: -2.580 local terms energy: -232.133512 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -63.480 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: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -734.942800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.942800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.942800 (E_RNA) where: Base-Base interactions energy: -502.475 where: short stacking energy: -204.477 Base-Backbone interact. energy: -0.143 local terms energy: -232.325309 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -63.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -664.406560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.406560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.406560 (E_RNA) where: Base-Base interactions energy: -460.657 where: short stacking energy: -195.042 Base-Backbone interact. energy: 1.535 local terms energy: -205.284050 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -680.786446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.786446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.786446 (E_RNA) where: Base-Base interactions energy: -490.727 where: short stacking energy: -186.012 Base-Backbone interact. energy: 2.227 local terms energy: -192.286339 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -582.732853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.732853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.732853 (E_RNA) where: Base-Base interactions energy: -382.145 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.138 local terms energy: -200.449972 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -466.410434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.410434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.410434 (E_RNA) where: Base-Base interactions energy: -293.578 where: short stacking energy: -134.231 Base-Backbone interact. energy: -0.250 local terms energy: -172.582654 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -199.595028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.595028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.595028 (E_RNA) where: Base-Base interactions energy: -69.114 where: short stacking energy: -54.959 Base-Backbone interact. energy: 3.183 local terms energy: -133.663854 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -23.650 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: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -193.427231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.427231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.427231 (E_RNA) where: Base-Base interactions energy: -68.843 where: short stacking energy: -54.624 Base-Backbone interact. energy: -0.277 local terms energy: -124.307280 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -830.701743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.701743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.701743 (E_RNA) where: Base-Base interactions energy: -590.764 where: short stacking energy: -224.602 Base-Backbone interact. energy: -0.273 local terms energy: -239.664957 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -69.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -793.343958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.343958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.343958 (E_RNA) where: Base-Base interactions energy: -544.467 where: short stacking energy: -222.933 Base-Backbone interact. energy: -0.234 local terms energy: -248.642531 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -62.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -759.905728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.905728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.905728 (E_RNA) where: Base-Base interactions energy: -524.880 where: short stacking energy: -212.973 Base-Backbone interact. energy: 2.031 local terms energy: -237.056237 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -71.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -718.167648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.167648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.167648 (E_RNA) where: Base-Base interactions energy: -484.767 where: short stacking energy: -205.447 Base-Backbone interact. energy: -0.269 local terms energy: -233.131449 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -61.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -658.820828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.820828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.820828 (E_RNA) where: Base-Base interactions energy: -452.806 where: short stacking energy: -191.800 Base-Backbone interact. energy: -0.458 local terms energy: -205.557483 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -58.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -694.902406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.902406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.902406 (E_RNA) where: Base-Base interactions energy: -506.827 where: short stacking energy: -203.277 Base-Backbone interact. energy: -1.113 local terms energy: -186.962532 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -591.108473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.108473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.108473 (E_RNA) where: Base-Base interactions energy: -384.753 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.678 local terms energy: -205.677391 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -437.018128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.018128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.018128 (E_RNA) where: Base-Base interactions energy: -271.795 where: short stacking energy: -130.339 Base-Backbone interact. energy: -1.304 local terms energy: -163.918576 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -29.058 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: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -234.620473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.620473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.620473 (E_RNA) where: Base-Base interactions energy: -103.681 where: short stacking energy: -58.014 Base-Backbone interact. energy: -1.580 local terms energy: -129.359521 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: 5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -180.554186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.554186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.554186 (E_RNA) where: Base-Base interactions energy: -60.881 where: short stacking energy: -56.889 Base-Backbone interact. energy: -0.020 local terms energy: -119.653081 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -848.839494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.839494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.839494 (E_RNA) where: Base-Base interactions energy: -596.392 where: short stacking energy: -231.810 Base-Backbone interact. energy: 0.345 local terms energy: -252.791902 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -63.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -775.023946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.023946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.023946 (E_RNA) where: Base-Base interactions energy: -535.164 where: short stacking energy: -208.832 Base-Backbone interact. energy: -0.754 local terms energy: -239.105555 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -764.666495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.666495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.666495 (E_RNA) where: Base-Base interactions energy: -528.182 where: short stacking energy: -201.541 Base-Backbone interact. energy: -0.532 local terms energy: -235.952295 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -64.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -700.978477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.978477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.978477 (E_RNA) where: Base-Base interactions energy: -476.613 where: short stacking energy: -207.494 Base-Backbone interact. energy: -1.565 local terms energy: -222.800383 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -63.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -661.682501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.682501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.682501 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -206.159 Base-Backbone interact. energy: 2.576 local terms energy: -221.856096 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -56.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -682.094510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.094510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.094510 (E_RNA) where: Base-Base interactions energy: -496.621 where: short stacking energy: -188.949 Base-Backbone interact. energy: 0.774 local terms energy: -186.247280 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -44.518 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: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -585.648953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648953 (E_RNA) where: Base-Base interactions energy: -384.217 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.324 local terms energy: -201.107598 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -50.168 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: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -456.973256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.973256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.973256 (E_RNA) where: Base-Base interactions energy: -299.493 where: short stacking energy: -122.331 Base-Backbone interact. energy: 2.502 local terms energy: -159.982231 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -267.435007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.435007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.435007 (E_RNA) where: Base-Base interactions energy: -165.959 where: short stacking energy: -81.209 Base-Backbone interact. energy: 1.281 local terms energy: -102.757495 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: 4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -176.024030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.024030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.024030 (E_RNA) where: Base-Base interactions energy: -46.042 where: short stacking energy: -42.503 Base-Backbone interact. energy: -1.562 local terms energy: -128.419856 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -15.070 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: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -829.043186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.043186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.043186 (E_RNA) where: Base-Base interactions energy: -584.979 where: short stacking energy: -224.639 Base-Backbone interact. energy: -0.851 local terms energy: -243.213090 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -59.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -768.477320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.477320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.477320 (E_RNA) where: Base-Base interactions energy: -527.623 where: short stacking energy: -208.170 Base-Backbone interact. energy: -0.926 local terms energy: -239.928066 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -55.586 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -758.464205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.464205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.464205 (E_RNA) where: Base-Base interactions energy: -523.157 where: short stacking energy: -220.652 Base-Backbone interact. energy: -0.273 local terms energy: -235.033996 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -64.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -712.130746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.130746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.130746 (E_RNA) where: Base-Base interactions energy: -489.237 where: short stacking energy: -206.547 Base-Backbone interact. energy: -0.149 local terms energy: -222.744800 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -62.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -666.980550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.980550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.980550 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -202.209 Base-Backbone interact. energy: -0.703 local terms energy: -229.316146 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -683.990248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.990248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.990248 (E_RNA) where: Base-Base interactions energy: -499.566 where: short stacking energy: -188.526 Base-Backbone interact. energy: 3.551 local terms energy: -187.975573 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -589.292770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.292770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292770 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.923 local terms energy: -182.623063 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -43.748 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: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -429.576989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.576989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.576989 (E_RNA) where: Base-Base interactions energy: -267.247 where: short stacking energy: -132.756 Base-Backbone interact. energy: -0.515 local terms energy: -161.815267 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -283.274104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.274104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.274104 (E_RNA) where: Base-Base interactions energy: -140.872 where: short stacking energy: -77.968 Base-Backbone interact. energy: -0.358 local terms energy: -142.043524 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -18.153 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -184.380417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.380417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.380417 (E_RNA) where: Base-Base interactions energy: -45.010 where: short stacking energy: -43.829 Base-Backbone interact. energy: -0.857 local terms energy: -138.513981 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -818.275601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.275601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.275601 (E_RNA) where: Base-Base interactions energy: -575.505 where: short stacking energy: -216.110 Base-Backbone interact. energy: -2.350 local terms energy: -240.419983 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -62.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -792.561791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.561791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.561791 (E_RNA) where: Base-Base interactions energy: -557.431 where: short stacking energy: -223.520 Base-Backbone interact. energy: -0.574 local terms energy: -234.557021 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -59.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -750.781848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.781848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.781848 (E_RNA) where: Base-Base interactions energy: -514.469 where: short stacking energy: -205.964 Base-Backbone interact. energy: -0.460 local terms energy: -235.852598 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -58.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -750.492890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.492890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.492890 (E_RNA) where: Base-Base interactions energy: -524.233 where: short stacking energy: -210.148 Base-Backbone interact. energy: -1.073 local terms energy: -225.187189 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -66.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -689.000287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.000287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.000287 (E_RNA) where: Base-Base interactions energy: -489.175 where: short stacking energy: -179.714 Base-Backbone interact. energy: 1.187 local terms energy: -201.011825 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -643.143014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.143014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.143014 (E_RNA) where: Base-Base interactions energy: -428.655 where: short stacking energy: -193.186 Base-Backbone interact. energy: -0.423 local terms energy: -214.065015 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -535.803662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.803662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.803662 (E_RNA) where: Base-Base interactions energy: -350.689 where: short stacking energy: -127.402 Base-Backbone interact. energy: -1.809 local terms energy: -183.305165 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -38.810 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: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -460.589219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.589219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.589219 (E_RNA) where: Base-Base interactions energy: -299.615 where: short stacking energy: -121.034 Base-Backbone interact. energy: -0.767 local terms energy: -160.207383 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -30.451 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: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -334.105572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.105572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.105572 (E_RNA) where: Base-Base interactions energy: -166.621 where: short stacking energy: -99.428 Base-Backbone interact. energy: -0.282 local terms energy: -167.203474 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -22.296 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: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -195.266121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.266121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.266121 (E_RNA) where: Base-Base interactions energy: -64.400 where: short stacking energy: -53.595 Base-Backbone interact. energy: -0.713 local terms energy: -130.152768 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: 6.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -817.973025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.973025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.973025 (E_RNA) where: Base-Base interactions energy: -571.163 where: short stacking energy: -229.556 Base-Backbone interact. energy: -2.012 local terms energy: -244.797734 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -779.845624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.845624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.845624 (E_RNA) where: Base-Base interactions energy: -531.828 where: short stacking energy: -229.054 Base-Backbone interact. energy: -1.026 local terms energy: -246.991120 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -68.207 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: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -757.488539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.488539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.488539 (E_RNA) where: Base-Base interactions energy: -516.622 where: short stacking energy: -207.541 Base-Backbone interact. energy: -1.027 local terms energy: -239.839025 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -761.922453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.922453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.922453 (E_RNA) where: Base-Base interactions energy: -545.086 where: short stacking energy: -223.256 Base-Backbone interact. energy: -0.730 local terms energy: -216.105834 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -63.021 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: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -716.318782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.318782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.318782 (E_RNA) where: Base-Base interactions energy: -514.815 where: short stacking energy: -206.249 Base-Backbone interact. energy: -2.465 local terms energy: -199.039755 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -647.905661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.905661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.905661 (E_RNA) where: Base-Base interactions energy: -428.213 where: short stacking energy: -182.221 Base-Backbone interact. energy: -0.704 local terms energy: -218.987872 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -60.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -536.912071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.912071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.912071 (E_RNA) where: Base-Base interactions energy: -357.702 where: short stacking energy: -150.670 Base-Backbone interact. energy: 1.059 local terms energy: -180.268274 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -432.266640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.266640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.266640 (E_RNA) where: Base-Base interactions energy: -254.860 where: short stacking energy: -120.053 Base-Backbone interact. energy: -0.201 local terms energy: -177.206458 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -21.162 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: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -309.754631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.754631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.754631 (E_RNA) where: Base-Base interactions energy: -158.121 where: short stacking energy: -87.157 Base-Backbone interact. energy: -0.484 local terms energy: -151.149271 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -11.969 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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -206.744558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.744558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.744558 (E_RNA) where: Base-Base interactions energy: -70.969 where: short stacking energy: -65.138 Base-Backbone interact. energy: -0.317 local terms energy: -135.458607 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -823.261522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.261522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.261522 (E_RNA) where: Base-Base interactions energy: -570.037 where: short stacking energy: -231.172 Base-Backbone interact. energy: 1.332 local terms energy: -254.556914 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -65.743 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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -776.699945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.699945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.699945 (E_RNA) where: Base-Base interactions energy: -530.222 where: short stacking energy: -226.956 Base-Backbone interact. energy: -0.197 local terms energy: -246.281446 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -66.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -749.354752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.354752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.354752 (E_RNA) where: Base-Base interactions energy: -523.171 where: short stacking energy: -209.105 Base-Backbone interact. energy: -1.019 local terms energy: -225.165035 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -55.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -759.184665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.184665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.184665 (E_RNA) where: Base-Base interactions energy: -529.034 where: short stacking energy: -212.935 Base-Backbone interact. energy: -0.198 local terms energy: -229.952530 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -62.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -704.128469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.128469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.128469 (E_RNA) where: Base-Base interactions energy: -494.803 where: short stacking energy: -192.592 Base-Backbone interact. energy: -1.149 local terms energy: -208.176699 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -653.248551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.248551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.248551 (E_RNA) where: Base-Base interactions energy: -448.025 where: short stacking energy: -195.819 Base-Backbone interact. energy: -0.253 local terms energy: -204.970377 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -56.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -539.854634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.854634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.854634 (E_RNA) where: Base-Base interactions energy: -356.517 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.565 local terms energy: -182.771984 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -37.439 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: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -466.352173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.352173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.352173 (E_RNA) where: Base-Base interactions energy: -307.494 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.431 local terms energy: -158.427986 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -30.367 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -292.612529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.612529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.612529 (E_RNA) where: Base-Base interactions energy: -166.036 where: short stacking energy: -92.712 Base-Backbone interact. energy: 0.066 local terms energy: -126.642757 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -12.586 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: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -207.627903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.627903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.627903 (E_RNA) where: Base-Base interactions energy: -83.563 where: short stacking energy: -55.309 Base-Backbone interact. energy: 0.134 local terms energy: -124.198209 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -15.183 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: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -840.411363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.411363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.411363 (E_RNA) where: Base-Base interactions energy: -587.496 where: short stacking energy: -247.736 Base-Backbone interact. energy: -3.576 local terms energy: -249.339375 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -68.290 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: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -776.940232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.940232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.940232 (E_RNA) where: Base-Base interactions energy: -545.037 where: short stacking energy: -203.403 Base-Backbone interact. energy: -1.384 local terms energy: -230.519228 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -58.607 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: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -750.163689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.163689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.163689 (E_RNA) where: Base-Base interactions energy: -513.823 where: short stacking energy: -218.010 Base-Backbone interact. energy: -1.392 local terms energy: -234.949297 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -65.786 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: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -749.772302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.772302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.772302 (E_RNA) where: Base-Base interactions energy: -517.559 where: short stacking energy: -215.576 Base-Backbone interact. energy: -0.912 local terms energy: -231.301115 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -65.806 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: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -710.798366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.798366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.798366 (E_RNA) where: Base-Base interactions energy: -508.863 where: short stacking energy: -187.763 Base-Backbone interact. energy: -1.622 local terms energy: -200.313174 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -647.197992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.197992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.197992 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -197.245 Base-Backbone interact. energy: -1.422 local terms energy: -209.961244 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -591.320103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.320103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.320103 (E_RNA) where: Base-Base interactions energy: -414.619 where: short stacking energy: -174.177 Base-Backbone interact. energy: 0.670 local terms energy: -177.371602 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -46.460 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: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -445.998140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.998140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.998140 (E_RNA) where: Base-Base interactions energy: -276.768 where: short stacking energy: -126.932 Base-Backbone interact. energy: 0.224 local terms energy: -169.454634 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -213.093916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.093916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.093916 (E_RNA) where: Base-Base interactions energy: -85.663 where: short stacking energy: -63.511 Base-Backbone interact. energy: -1.224 local terms energy: -126.207160 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: 9.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -194.374201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.374201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.374201 (E_RNA) where: Base-Base interactions energy: -62.746 where: short stacking energy: -54.393 Base-Backbone interact. energy: -1.775 local terms energy: -129.852848 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -11.605 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: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -839.644572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.644572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.644572 (E_RNA) where: Base-Base interactions energy: -577.393 where: short stacking energy: -233.840 Base-Backbone interact. energy: -1.273 local terms energy: -260.978478 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -67.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -787.206114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.206114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.206114 (E_RNA) where: Base-Base interactions energy: -546.480 where: short stacking energy: -228.109 Base-Backbone interact. energy: -0.779 local terms energy: -239.947199 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -60.955 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -748.696710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.696710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.696710 (E_RNA) where: Base-Base interactions energy: -524.946 where: short stacking energy: -217.089 Base-Backbone interact. energy: 0.945 local terms energy: -224.696157 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -61.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -736.955982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.955982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.955982 (E_RNA) where: Base-Base interactions energy: -509.974 where: short stacking energy: -210.849 Base-Backbone interact. energy: -1.117 local terms energy: -225.865551 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -62.791 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: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -655.258185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.258185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.258185 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -191.679 Base-Backbone interact. energy: -0.019 local terms energy: -227.031960 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -63.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -682.975311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.975311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.975311 (E_RNA) where: Base-Base interactions energy: -490.222 where: short stacking energy: -190.864 Base-Backbone interact. energy: 0.584 local terms energy: -193.337624 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -48.404 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -576.980686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.980686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980686 (E_RNA) where: Base-Base interactions energy: -378.080 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.216 local terms energy: -198.684564 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -444.799722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.799722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.799722 (E_RNA) where: Base-Base interactions energy: -273.716 where: short stacking energy: -133.922 Base-Backbone interact. energy: -0.950 local terms energy: -170.132861 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -26.176 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: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -200.544364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.544364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.544364 (E_RNA) where: Base-Base interactions energy: -69.160 where: short stacking energy: -68.194 Base-Backbone interact. energy: 0.441 local terms energy: -131.825351 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: 3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -205.311847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.311847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.311847 (E_RNA) where: Base-Base interactions energy: -79.782 where: short stacking energy: -67.574 Base-Backbone interact. energy: 0.577 local terms energy: -126.106779 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -2.416 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: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -822.944194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.944194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.944194 (E_RNA) where: Base-Base interactions energy: -576.369 where: short stacking energy: -230.911 Base-Backbone interact. energy: -0.168 local terms energy: -246.407818 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -767.319445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.319445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.319445 (E_RNA) where: Base-Base interactions energy: -527.457 where: short stacking energy: -217.307 Base-Backbone interact. energy: -0.004 local terms energy: -239.858540 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -69.647 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: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -775.353882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.353882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.353882 (E_RNA) where: Base-Base interactions energy: -530.760 where: short stacking energy: -209.046 Base-Backbone interact. energy: -0.325 local terms energy: -244.269424 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -61.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -753.156675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.156675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.156675 (E_RNA) where: Base-Base interactions energy: -514.267 where: short stacking energy: -223.149 Base-Backbone interact. energy: -0.685 local terms energy: -238.205018 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -64.047 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -684.585163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.585163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.585163 (E_RNA) where: Base-Base interactions energy: -444.798 where: short stacking energy: -203.515 Base-Backbone interact. energy: -2.198 local terms energy: -237.589524 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -67.983 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: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -677.392959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.392959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.392959 (E_RNA) where: Base-Base interactions energy: -472.449 where: short stacking energy: -186.697 Base-Backbone interact. energy: -0.182 local terms energy: -204.761785 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -44.995 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: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -615.398476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.398476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.398476 (E_RNA) where: Base-Base interactions energy: -396.592 where: short stacking energy: -177.259 Base-Backbone interact. energy: 0.536 local terms energy: -219.342160 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -58.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -453.423794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.423794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.423794 (E_RNA) where: Base-Base interactions energy: -281.327 where: short stacking energy: -139.496 Base-Backbone interact. energy: -0.641 local terms energy: -171.456552 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -39.017 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: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -216.548776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.548776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.548776 (E_RNA) where: Base-Base interactions energy: -75.584 where: short stacking energy: -72.584 Base-Backbone interact. energy: -2.710 local terms energy: -138.254675 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -199.632666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.632666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.632666 (E_RNA) where: Base-Base interactions energy: -75.810 where: short stacking energy: -43.172 Base-Backbone interact. energy: -1.853 local terms energy: -121.970460 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: 14.831 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: 300 Temperature: 0.900000 Total energy: -828.916129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.916129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.916129 (E_RNA) where: Base-Base interactions energy: -591.491 where: short stacking energy: -222.601 Base-Backbone interact. energy: 0.884 local terms energy: -238.309104 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -64.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -760.211420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.211420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.211420 (E_RNA) where: Base-Base interactions energy: -511.202 where: short stacking energy: -222.403 Base-Backbone interact. energy: -0.470 local terms energy: -248.539481 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -70.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -758.761504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.761504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.761504 (E_RNA) where: Base-Base interactions energy: -538.998 where: short stacking energy: -228.645 Base-Backbone interact. energy: 0.947 local terms energy: -220.709988 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -67.638 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: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -772.648935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.648935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.648935 (E_RNA) where: Base-Base interactions energy: -542.879 where: short stacking energy: -215.911 Base-Backbone interact. energy: -0.646 local terms energy: -229.124422 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -63.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -702.039482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.039482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.039482 (E_RNA) where: Base-Base interactions energy: -470.955 where: short stacking energy: -209.419 Base-Backbone interact. energy: -2.486 local terms energy: -228.597804 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -67.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -678.154210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.154210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.154210 (E_RNA) where: Base-Base interactions energy: -490.631 where: short stacking energy: -198.528 Base-Backbone interact. energy: 3.053 local terms energy: -190.576020 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -50.898 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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -583.755718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.755718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.755718 (E_RNA) where: Base-Base interactions energy: -387.984 where: short stacking energy: -165.224 Base-Backbone interact. energy: 1.232 local terms energy: -197.003999 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -440.689030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.689030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.689030 (E_RNA) where: Base-Base interactions energy: -279.099 where: short stacking energy: -125.732 Base-Backbone interact. energy: 0.290 local terms energy: -161.880242 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -203.125844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.125844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.125844 (E_RNA) where: Base-Base interactions energy: -69.129 where: short stacking energy: -49.728 Base-Backbone interact. energy: -3.032 local terms energy: -130.964278 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: 2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -195.395431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.395431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.395431 (E_RNA) where: Base-Base interactions energy: -68.080 where: short stacking energy: -59.933 Base-Backbone interact. energy: -1.610 local terms energy: -125.705621 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: 11.225 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: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -829.959864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.959864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.959864 (E_RNA) where: Base-Base interactions energy: -586.298 where: short stacking energy: -231.284 Base-Backbone interact. energy: -2.071 local terms energy: -241.590163 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -775.119060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.119060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.119060 (E_RNA) where: Base-Base interactions energy: -533.650 where: short stacking energy: -227.657 Base-Backbone interact. energy: -1.358 local terms energy: -240.111203 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -67.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -759.467038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.467038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.467038 (E_RNA) where: Base-Base interactions energy: -523.892 where: short stacking energy: -225.793 Base-Backbone interact. energy: 2.383 local terms energy: -237.958132 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -65.309 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: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -706.978718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.978718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.978718 (E_RNA) where: Base-Base interactions energy: -484.791 where: short stacking energy: -220.647 Base-Backbone interact. energy: -0.310 local terms energy: -221.877358 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -61.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -721.288849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.288849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.288849 (E_RNA) where: Base-Base interactions energy: -511.240 where: short stacking energy: -207.542 Base-Backbone interact. energy: 0.002 local terms energy: -210.050470 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -56.634 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: 301 Temperature: 1.150000 Total energy: -654.869939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.869939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.869939 (E_RNA) where: Base-Base interactions energy: -458.147 where: short stacking energy: -181.523 Base-Backbone interact. energy: 7.398 local terms energy: -204.120942 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -603.488563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.488563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.488563 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -155.597 Base-Backbone interact. energy: 1.062 local terms energy: -197.700422 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -46.942 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: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -452.595346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.595346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.595346 (E_RNA) where: Base-Base interactions energy: -294.232 where: short stacking energy: -118.719 Base-Backbone interact. energy: -0.768 local terms energy: -157.594810 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -218.231958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.231958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.231958 (E_RNA) where: Base-Base interactions energy: -80.876 where: short stacking energy: -49.219 Base-Backbone interact. energy: 2.485 local terms energy: -139.840979 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -23.639 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: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -216.830339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.830339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.830339 (E_RNA) where: Base-Base interactions energy: -107.517 where: short stacking energy: -50.524 Base-Backbone interact. energy: 0.227 local terms energy: -109.540166 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: 8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -831.785894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.785894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.785894 (E_RNA) where: Base-Base interactions energy: -599.848 where: short stacking energy: -229.973 Base-Backbone interact. energy: -0.865 local terms energy: -231.072840 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -55.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -762.883611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.883611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.883611 (E_RNA) where: Base-Base interactions energy: -524.188 where: short stacking energy: -211.184 Base-Backbone interact. energy: -0.593 local terms energy: -238.102413 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -62.921 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: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -760.355980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.355980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.355980 (E_RNA) where: Base-Base interactions energy: -516.535 where: short stacking energy: -223.774 Base-Backbone interact. energy: -1.439 local terms energy: -242.381679 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -62.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -695.967468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.967468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.967468 (E_RNA) where: Base-Base interactions energy: -477.513 where: short stacking energy: -211.539 Base-Backbone interact. energy: -0.693 local terms energy: -217.761804 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -57.674 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: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -710.411481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.411481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.411481 (E_RNA) where: Base-Base interactions energy: -494.462 where: short stacking energy: -185.327 Base-Backbone interact. energy: -1.985 local terms energy: -213.964589 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -54.707 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -685.950647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.950647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.950647 (E_RNA) where: Base-Base interactions energy: -473.986 where: short stacking energy: -183.866 Base-Backbone interact. energy: 0.472 local terms energy: -212.437168 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -608.985025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.985025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.985025 (E_RNA) where: Base-Base interactions energy: -403.192 where: short stacking energy: -163.634 Base-Backbone interact. energy: -1.017 local terms energy: -204.776044 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -425.820563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.820563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.820563 (E_RNA) where: Base-Base interactions energy: -260.860 where: short stacking energy: -124.554 Base-Backbone interact. energy: -1.797 local terms energy: -163.163699 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -219.002980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.002980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.002980 (E_RNA) where: Base-Base interactions energy: -81.314 where: short stacking energy: -51.645 Base-Backbone interact. energy: 0.627 local terms energy: -138.315815 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: 6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -184.500202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.500202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.500202 (E_RNA) where: Base-Base interactions energy: -64.147 where: short stacking energy: -54.659 Base-Backbone interact. energy: -1.559 local terms energy: -118.794194 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: 5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -845.993612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.993612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.993612 (E_RNA) where: Base-Base interactions energy: -596.785 where: short stacking energy: -236.376 Base-Backbone interact. energy: -0.249 local terms energy: -248.958750 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -792.392331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.392331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.392331 (E_RNA) where: Base-Base interactions energy: -549.119 where: short stacking energy: -228.564 Base-Backbone interact. energy: 0.043 local terms energy: -243.316493 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -64.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -748.013649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.013649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.013649 (E_RNA) where: Base-Base interactions energy: -518.020 where: short stacking energy: -214.926 Base-Backbone interact. energy: -1.696 local terms energy: -228.298075 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -65.946 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: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -742.416921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.416921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.416921 (E_RNA) where: Base-Base interactions energy: -531.667 where: short stacking energy: -209.921 Base-Backbone interact. energy: 1.038 local terms energy: -211.787921 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -56.952 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -655.843601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.843601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.843601 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -185.044 Base-Backbone interact. energy: -0.381 local terms energy: -230.658064 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -65.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -617.163046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.163046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.163046 (E_RNA) where: Base-Base interactions energy: -424.951 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.774 local terms energy: -191.437269 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -46.951 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: 303 Temperature: 1.200000 Total energy: -672.336851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.336851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.336851 (E_RNA) where: Base-Base interactions energy: -479.708 where: short stacking energy: -200.041 Base-Backbone interact. energy: -2.494 local terms energy: -190.135298 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -58.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -418.034797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.034797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.034797 (E_RNA) where: Base-Base interactions energy: -244.468 where: short stacking energy: -113.736 Base-Backbone interact. energy: -2.418 local terms energy: -171.149346 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -217.187248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.187248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.187248 (E_RNA) where: Base-Base interactions energy: -67.910 where: short stacking energy: -64.652 Base-Backbone interact. energy: -0.538 local terms energy: -148.738796 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -193.606295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.606295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.606295 (E_RNA) where: Base-Base interactions energy: -73.236 where: short stacking energy: -62.734 Base-Backbone interact. energy: 3.724 local terms energy: -124.094344 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: 3.204 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: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -820.248258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.248258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.248258 (E_RNA) where: Base-Base interactions energy: -581.003 where: short stacking energy: -219.464 Base-Backbone interact. energy: -1.267 local terms energy: -237.978569 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -59.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -778.788790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.788790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.788790 (E_RNA) where: Base-Base interactions energy: -553.293 where: short stacking energy: -223.759 Base-Backbone interact. energy: -0.164 local terms energy: -225.331531 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -65.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -742.046655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.046655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.046655 (E_RNA) where: Base-Base interactions energy: -512.069 where: short stacking energy: -206.223 Base-Backbone interact. energy: -0.866 local terms energy: -229.111961 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -720.357941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.357941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.357941 (E_RNA) where: Base-Base interactions energy: -496.786 where: short stacking energy: -202.418 Base-Backbone interact. energy: 3.437 local terms energy: -227.008065 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -54.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -679.010151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.010151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.010151 (E_RNA) where: Base-Base interactions energy: -450.175 where: short stacking energy: -201.971 Base-Backbone interact. energy: -2.267 local terms energy: -226.568649 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -62.501 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: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -573.409359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.409359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.409359 (E_RNA) where: Base-Base interactions energy: -373.729 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.848 local terms energy: -198.831467 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -624.335710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.335710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.335710 (E_RNA) where: Base-Base interactions energy: -416.237 where: short stacking energy: -165.495 Base-Backbone interact. energy: -2.047 local terms energy: -206.051671 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -414.866376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.866376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.866376 (E_RNA) where: Base-Base interactions energy: -253.052 where: short stacking energy: -123.208 Base-Backbone interact. energy: -0.670 local terms energy: -161.144364 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -221.548264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.548264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.548264 (E_RNA) where: Base-Base interactions energy: -85.538 where: short stacking energy: -63.364 Base-Backbone interact. energy: -0.934 local terms energy: -135.076149 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: 5.062 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: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -183.602328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.602328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.602328 (E_RNA) where: Base-Base interactions energy: -72.771 where: short stacking energy: -62.412 Base-Backbone interact. energy: 0.365 local terms energy: -111.195592 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: 8.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -841.274576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.274576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.274576 (E_RNA) where: Base-Base interactions energy: -583.595 where: short stacking energy: -228.030 Base-Backbone interact. energy: -0.544 local terms energy: -257.135566 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -67.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -788.727777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.727777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.727777 (E_RNA) where: Base-Base interactions energy: -557.470 where: short stacking energy: -223.468 Base-Backbone interact. energy: 0.785 local terms energy: -232.042915 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -71.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -744.955655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.955655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.955655 (E_RNA) where: Base-Base interactions energy: -497.491 where: short stacking energy: -213.279 Base-Backbone interact. energy: -1.612 local terms energy: -245.852647 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -757.202510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.202510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.202510 (E_RNA) where: Base-Base interactions energy: -532.236 where: short stacking energy: -216.282 Base-Backbone interact. energy: -0.158 local terms energy: -224.809058 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -54.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -684.210298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.210298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.210298 (E_RNA) where: Base-Base interactions energy: -450.768 where: short stacking energy: -199.041 Base-Backbone interact. energy: -1.593 local terms energy: -231.849901 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -62.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -656.311832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.311832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.311832 (E_RNA) where: Base-Base interactions energy: -449.403 where: short stacking energy: -176.615 Base-Backbone interact. energy: -1.264 local terms energy: -205.644057 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -575.080078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.080078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.080078 (E_RNA) where: Base-Base interactions energy: -397.643 where: short stacking energy: -167.018 Base-Backbone interact. energy: 0.324 local terms energy: -177.760740 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -43.687 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: 305 Temperature: 1.250000 Total energy: -415.332569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.332569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.332569 (E_RNA) where: Base-Base interactions energy: -237.913 where: short stacking energy: -103.477 Base-Backbone interact. energy: -0.961 local terms energy: -176.459029 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -209.992398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.992398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.992398 (E_RNA) where: Base-Base interactions energy: -67.785 where: short stacking energy: -54.265 Base-Backbone interact. energy: 1.686 local terms energy: -143.894173 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -203.960747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.960747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.960747 (E_RNA) where: Base-Base interactions energy: -67.394 where: short stacking energy: -48.028 Base-Backbone interact. energy: -0.728 local terms energy: -135.838081 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: 1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -830.416249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.416249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.416249 (E_RNA) where: Base-Base interactions energy: -573.347 where: short stacking energy: -223.248 Base-Backbone interact. energy: -1.278 local terms energy: -255.791297 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -783.878401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.878401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.878401 (E_RNA) where: Base-Base interactions energy: -543.021 where: short stacking energy: -224.310 Base-Backbone interact. energy: -0.518 local terms energy: -240.339003 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -773.318240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.318240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.318240 (E_RNA) where: Base-Base interactions energy: -527.546 where: short stacking energy: -203.091 Base-Backbone interact. energy: -2.598 local terms energy: -243.173711 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -727.315406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.315406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.315406 (E_RNA) where: Base-Base interactions energy: -484.552 where: short stacking energy: -209.150 Base-Backbone interact. energy: -1.086 local terms energy: -241.677686 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -63.285 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -669.185127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.185127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.185127 (E_RNA) where: Base-Base interactions energy: -457.981 where: short stacking energy: -174.247 Base-Backbone interact. energy: -0.804 local terms energy: -210.400784 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -646.266056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.266056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.266056 (E_RNA) where: Base-Base interactions energy: -425.714 where: short stacking energy: -178.541 Base-Backbone interact. energy: -0.701 local terms energy: -219.850848 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -60.699 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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -545.212396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.212396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.212396 (E_RNA) where: Base-Base interactions energy: -351.749 where: short stacking energy: -145.635 Base-Backbone interact. energy: -0.702 local terms energy: -192.761427 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -433.967467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.967467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.967467 (E_RNA) where: Base-Base interactions energy: -276.150 where: short stacking energy: -143.530 Base-Backbone interact. energy: 0.969 local terms energy: -158.786038 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -32.277 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: 306 Temperature: 1.300000 Total energy: -210.629568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.629568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.629568 (E_RNA) where: Base-Base interactions energy: -71.816 where: short stacking energy: -51.946 Base-Backbone interact. energy: -0.754 local terms energy: -138.059350 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: 2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -210.954641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.954641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.954641 (E_RNA) where: Base-Base interactions energy: -84.794 where: short stacking energy: -73.887 Base-Backbone interact. energy: -0.312 local terms energy: -125.849112 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -831.969380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.969380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.969380 (E_RNA) where: Base-Base interactions energy: -586.801 where: short stacking energy: -229.269 Base-Backbone interact. energy: -0.812 local terms energy: -244.356307 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -792.832197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.832197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.832197 (E_RNA) where: Base-Base interactions energy: -557.479 where: short stacking energy: -222.419 Base-Backbone interact. energy: -1.225 local terms energy: -234.128834 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -747.226276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.226276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.226276 (E_RNA) where: Base-Base interactions energy: -538.929 where: short stacking energy: -191.895 Base-Backbone interact. energy: 3.381 local terms energy: -211.678607 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -683.340847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.340847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.340847 (E_RNA) where: Base-Base interactions energy: -468.522 where: short stacking energy: -194.040 Base-Backbone interact. energy: -1.476 local terms energy: -213.342672 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -52.264 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: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -719.211782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.211782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.211782 (E_RNA) where: Base-Base interactions energy: -504.393 where: short stacking energy: -210.956 Base-Backbone interact. energy: -0.336 local terms energy: -214.482653 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -58.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -636.124174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.124174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.124174 (E_RNA) where: Base-Base interactions energy: -438.183 where: short stacking energy: -197.071 Base-Backbone interact. energy: -0.247 local terms energy: -197.693901 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -63.977 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: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -545.783003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.783003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.783003 (E_RNA) where: Base-Base interactions energy: -355.142 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.943 local terms energy: -189.698026 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -468.471111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.471111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.471111 (E_RNA) where: Base-Base interactions energy: -296.036 where: short stacking energy: -136.238 Base-Backbone interact. energy: -0.246 local terms energy: -172.189151 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -254.796645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.796645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.796645 (E_RNA) where: Base-Base interactions energy: -118.835 where: short stacking energy: -72.400 Base-Backbone interact. energy: -1.333 local terms energy: -134.628773 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -195.864283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.864283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.864283 (E_RNA) where: Base-Base interactions energy: -68.095 where: short stacking energy: -69.222 Base-Backbone interact. energy: -0.356 local terms energy: -127.413296 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -830.581892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.581892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.581892 (E_RNA) where: Base-Base interactions energy: -603.415 where: short stacking energy: -227.061 Base-Backbone interact. energy: -0.939 local terms energy: -226.228193 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -796.375015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.375015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.375015 (E_RNA) where: Base-Base interactions energy: -547.137 where: short stacking energy: -227.140 Base-Backbone interact. energy: -1.410 local terms energy: -247.828655 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -69.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -773.223274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.223274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.223274 (E_RNA) where: Base-Base interactions energy: -549.305 where: short stacking energy: -198.924 Base-Backbone interact. energy: 3.224 local terms energy: -227.142275 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -55.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -675.939835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.939835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.939835 (E_RNA) where: Base-Base interactions energy: -468.025 where: short stacking energy: -186.535 Base-Backbone interact. energy: -1.337 local terms energy: -206.578430 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -725.680350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.680350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.680350 (E_RNA) where: Base-Base interactions energy: -507.689 where: short stacking energy: -203.073 Base-Backbone interact. energy: -0.361 local terms energy: -217.630316 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -61.262 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: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -629.633553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.633553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.633553 (E_RNA) where: Base-Base interactions energy: -414.527 where: short stacking energy: -185.432 Base-Backbone interact. energy: -0.577 local terms energy: -214.529506 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -585.311746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.311746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.311746 (E_RNA) where: Base-Base interactions energy: -398.134 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.254 local terms energy: -186.923414 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -463.206251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.206251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.206251 (E_RNA) where: Base-Base interactions energy: -305.743 where: short stacking energy: -129.817 Base-Backbone interact. energy: -0.574 local terms energy: -156.888611 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -23.458 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -295.754669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.754669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.754669 (E_RNA) where: Base-Base interactions energy: -166.649 where: short stacking energy: -92.976 Base-Backbone interact. energy: -0.607 local terms energy: -128.498789 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -29.948 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: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -185.148768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.148768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.148768 (E_RNA) where: Base-Base interactions energy: -64.980 where: short stacking energy: -55.628 Base-Backbone interact. energy: 4.317 local terms energy: -124.485748 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: 1.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -833.339609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.339609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.339609 (E_RNA) where: Base-Base interactions energy: -584.843 where: short stacking energy: -225.560 Base-Backbone interact. energy: -0.731 local terms energy: -247.765317 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -63.233 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: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -798.031147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.031147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.031147 (E_RNA) where: Base-Base interactions energy: -564.182 where: short stacking energy: -205.611 Base-Backbone interact. energy: -1.955 local terms energy: -231.894257 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -65.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -760.354218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.354218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.354218 (E_RNA) where: Base-Base interactions energy: -524.124 where: short stacking energy: -219.112 Base-Backbone interact. energy: -0.323 local terms energy: -235.906747 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -67.660 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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -745.555619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.555619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.555619 (E_RNA) where: Base-Base interactions energy: -513.060 where: short stacking energy: -204.746 Base-Backbone interact. energy: -1.075 local terms energy: -231.420610 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -63.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -659.345101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.345101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.345101 (E_RNA) where: Base-Base interactions energy: -443.633 where: short stacking energy: -160.579 Base-Backbone interact. energy: -1.929 local terms energy: -213.783761 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -639.502591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.502591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.502591 (E_RNA) where: Base-Base interactions energy: -436.881 where: short stacking energy: -183.203 Base-Backbone interact. energy: -1.783 local terms energy: -200.839328 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -55.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -578.284684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.284684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.284684 (E_RNA) where: Base-Base interactions energy: -397.540 where: short stacking energy: -157.108 Base-Backbone interact. energy: -1.867 local terms energy: -178.878448 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -472.896269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.896269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.896269 (E_RNA) where: Base-Base interactions energy: -309.773 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.768 local terms energy: -162.355058 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -31.528 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: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -294.702463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.702463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.702463 (E_RNA) where: Base-Base interactions energy: -161.161 where: short stacking energy: -89.510 Base-Backbone interact. energy: -0.483 local terms energy: -133.058954 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -191.397076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.397076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.397076 (E_RNA) where: Base-Base interactions energy: -63.677 where: short stacking energy: -49.802 Base-Backbone interact. energy: -1.378 local terms energy: -126.342472 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: 5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -813.610274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.610274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.610274 (E_RNA) where: Base-Base interactions energy: -574.351 where: short stacking energy: -215.068 Base-Backbone interact. energy: -1.162 local terms energy: -238.097783 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -815.538752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.538752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.538752 (E_RNA) where: Base-Base interactions energy: -574.482 where: short stacking energy: -226.889 Base-Backbone interact. energy: 0.677 local terms energy: -241.732907 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -755.624277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.624277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.624277 (E_RNA) where: Base-Base interactions energy: -509.474 where: short stacking energy: -207.506 Base-Backbone interact. energy: -0.661 local terms energy: -245.488663 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -62.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -728.022922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.022922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.022922 (E_RNA) where: Base-Base interactions energy: -497.445 where: short stacking energy: -188.009 Base-Backbone interact. energy: -0.976 local terms energy: -229.602231 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -56.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -647.603184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.603184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.603184 (E_RNA) where: Base-Base interactions energy: -447.757 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.872 local terms energy: -198.974528 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -40.290 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: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -646.383162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.383162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.383162 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -189.492 Base-Backbone interact. energy: -0.854 local terms energy: -219.824381 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -56.995 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: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -559.493449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.493449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.493449 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -158.578 Base-Backbone interact. energy: -1.289 local terms energy: -185.941219 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -38.724 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: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -483.923099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.923099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.923099 (E_RNA) where: Base-Base interactions energy: -295.630 where: short stacking energy: -147.018 Base-Backbone interact. energy: -0.460 local terms energy: -187.833243 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -289.866174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.866174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.866174 (E_RNA) where: Base-Base interactions energy: -158.888 where: short stacking energy: -81.158 Base-Backbone interact. energy: -1.318 local terms energy: -129.659347 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -194.361914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.361914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.361914 (E_RNA) where: Base-Base interactions energy: -59.986 where: short stacking energy: -50.367 Base-Backbone interact. energy: 0.443 local terms energy: -134.819323 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: 1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -814.223418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.223418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.223418 (E_RNA) where: Base-Base interactions energy: -571.595 where: short stacking energy: -231.396 Base-Backbone interact. energy: -2.082 local terms energy: -240.545716 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -66.029 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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -819.811411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.811411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.811411 (E_RNA) where: Base-Base interactions energy: -582.150 where: short stacking energy: -232.435 Base-Backbone interact. energy: 1.931 local terms energy: -239.591982 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -767.326286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.326286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.326286 (E_RNA) where: Base-Base interactions energy: -525.547 where: short stacking energy: -212.422 Base-Backbone interact. energy: 1.156 local terms energy: -242.935909 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -63.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -738.797586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.797586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.797586 (E_RNA) where: Base-Base interactions energy: -501.436 where: short stacking energy: -205.889 Base-Backbone interact. energy: -0.221 local terms energy: -237.141027 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -60.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -633.125221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.125221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.125221 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -184.883 Base-Backbone interact. energy: 1.598 local terms energy: -202.959841 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -41.459 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: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -636.146513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.146513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.146513 (E_RNA) where: Base-Base interactions energy: -435.612 where: short stacking energy: -193.174 Base-Backbone interact. energy: -0.025 local terms energy: -200.509702 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -60.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -578.609776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.609776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.609776 (E_RNA) where: Base-Base interactions energy: -399.269 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.012 local terms energy: -179.329244 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -38.713 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: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -463.886234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.886234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.886234 (E_RNA) where: Base-Base interactions energy: -305.316 where: short stacking energy: -138.667 Base-Backbone interact. energy: -0.233 local terms energy: -158.336639 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -27.360 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: 311 Temperature: 1.300000 Total energy: -247.621283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.621283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.621283 (E_RNA) where: Base-Base interactions energy: -110.272 where: short stacking energy: -48.112 Base-Backbone interact. energy: 0.028 local terms energy: -137.377100 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: 3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -193.074724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.074724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.074724 (E_RNA) where: Base-Base interactions energy: -81.209 where: short stacking energy: -54.107 Base-Backbone interact. energy: -1.344 local terms energy: -110.521844 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -8.055 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: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -825.869876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.869876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.869876 (E_RNA) where: Base-Base interactions energy: -578.349 where: short stacking energy: -225.870 Base-Backbone interact. energy: -2.816 local terms energy: -244.704410 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -64.272 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: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -790.531490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.531490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.531490 (E_RNA) where: Base-Base interactions energy: -565.068 where: short stacking energy: -212.097 Base-Backbone interact. energy: -1.727 local terms energy: -223.736157 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -55.640 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: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -758.508284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.508284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.508284 (E_RNA) where: Base-Base interactions energy: -528.788 where: short stacking energy: -232.008 Base-Backbone interact. energy: 0.023 local terms energy: -229.743270 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -57.794 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: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -736.107280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.107280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.107280 (E_RNA) where: Base-Base interactions energy: -506.340 where: short stacking energy: -213.493 Base-Backbone interact. energy: -0.551 local terms energy: -229.215928 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -69.571 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -676.997298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.997298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.997298 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -202.439 Base-Backbone interact. energy: -1.289 local terms energy: -235.493313 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -60.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -608.908203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.908203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.908203 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -165.955 Base-Backbone interact. energy: -3.155 local terms energy: -181.756459 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -520.160932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.160932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.160932 (E_RNA) where: Base-Base interactions energy: -349.635 where: short stacking energy: -152.375 Base-Backbone interact. energy: 2.423 local terms energy: -172.948481 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -503.689514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.689514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.689514 (E_RNA) where: Base-Base interactions energy: -340.747 where: short stacking energy: -140.765 Base-Backbone interact. energy: -0.670 local terms energy: -162.271860 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -27.668 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: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -213.273232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.273232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.273232 (E_RNA) where: Base-Base interactions energy: -80.249 where: short stacking energy: -50.137 Base-Backbone interact. energy: -1.078 local terms energy: -131.946796 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -195.714319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.714319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.714319 (E_RNA) where: Base-Base interactions energy: -73.094 where: short stacking energy: -56.234 Base-Backbone interact. energy: 0.759 local terms energy: -123.379535 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -25.338 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: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -833.577671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.577671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.577671 (E_RNA) where: Base-Base interactions energy: -582.522 where: short stacking energy: -232.043 Base-Backbone interact. energy: -0.499 local terms energy: -250.556345 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -765.580136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.580136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.580136 (E_RNA) where: Base-Base interactions energy: -527.142 where: short stacking energy: -217.701 Base-Backbone interact. energy: 0.709 local terms energy: -239.147812 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -758.823293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.823293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.823293 (E_RNA) where: Base-Base interactions energy: -540.400 where: short stacking energy: -197.183 Base-Backbone interact. energy: -3.367 local terms energy: -215.056433 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -732.265146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.265146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.265146 (E_RNA) where: Base-Base interactions energy: -504.984 where: short stacking energy: -211.003 Base-Backbone interact. energy: -0.212 local terms energy: -227.069403 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -64.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -682.131929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.131929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.131929 (E_RNA) where: Base-Base interactions energy: -457.022 where: short stacking energy: -196.081 Base-Backbone interact. energy: -0.575 local terms energy: -224.535001 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -57.216 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: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -623.728226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.728226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.728226 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -179.317 Base-Backbone interact. energy: 0.315 local terms energy: -193.244509 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -546.959494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.959494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.959494 (E_RNA) where: Base-Base interactions energy: -349.715 where: short stacking energy: -143.041 Base-Backbone interact. energy: 0.531 local terms energy: -197.775496 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -529.558392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.558392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.558392 (E_RNA) where: Base-Base interactions energy: -354.651 where: short stacking energy: -134.291 Base-Backbone interact. energy: -0.595 local terms energy: -174.312246 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -23.641 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: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -213.249433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.249433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.249433 (E_RNA) where: Base-Base interactions energy: -82.038 where: short stacking energy: -62.044 Base-Backbone interact. energy: -0.896 local terms energy: -130.315063 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -20.678 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: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -187.683829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.683829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.683829 (E_RNA) where: Base-Base interactions energy: -70.329 where: short stacking energy: -53.474 Base-Backbone interact. energy: -0.934 local terms energy: -116.421327 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -830.555218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.555218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.555218 (E_RNA) where: Base-Base interactions energy: -595.485 where: short stacking energy: -239.318 Base-Backbone interact. energy: -0.120 local terms energy: -234.949946 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -64.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -769.566014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.566014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.566014 (E_RNA) where: Base-Base interactions energy: -529.139 where: short stacking energy: -220.749 Base-Backbone interact. energy: -0.189 local terms energy: -240.237926 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -71.813 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: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -751.249025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.249025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.249025 (E_RNA) where: Base-Base interactions energy: -528.582 where: short stacking energy: -188.412 Base-Backbone interact. energy: -0.628 local terms energy: -222.039222 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -53.596 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -734.780123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.780123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.780123 (E_RNA) where: Base-Base interactions energy: -518.523 where: short stacking energy: -209.640 Base-Backbone interact. energy: -0.320 local terms energy: -215.937646 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -57.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -679.502306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.502306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.502306 (E_RNA) where: Base-Base interactions energy: -466.423 where: short stacking energy: -189.977 Base-Backbone interact. energy: -0.814 local terms energy: -212.265453 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -615.663866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.663866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.663866 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -149.451 Base-Backbone interact. energy: -0.901 local terms energy: -193.792323 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -532.403708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.403708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.403708 (E_RNA) where: Base-Base interactions energy: -351.689 where: short stacking energy: -150.608 Base-Backbone interact. energy: 1.232 local terms energy: -181.946792 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -556.885168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.885168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.885168 (E_RNA) where: Base-Base interactions energy: -366.752 where: short stacking energy: -141.522 Base-Backbone interact. energy: -0.905 local terms energy: -189.228056 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -34.881 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: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -214.759791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.759791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.759791 (E_RNA) where: Base-Base interactions energy: -86.058 where: short stacking energy: -49.541 Base-Backbone interact. energy: -0.218 local terms energy: -128.483661 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: 6.069 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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -212.979352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.979352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.979352 (E_RNA) where: Base-Base interactions energy: -79.995 where: short stacking energy: -68.666 Base-Backbone interact. energy: -0.724 local terms energy: -132.260435 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -826.940030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.940030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.940030 (E_RNA) where: Base-Base interactions energy: -588.713 where: short stacking energy: -236.153 Base-Backbone interact. energy: 0.156 local terms energy: -238.383797 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -63.529 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: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -772.050333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.050333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.050333 (E_RNA) where: Base-Base interactions energy: -545.333 where: short stacking energy: -211.411 Base-Backbone interact. energy: -0.625 local terms energy: -226.092428 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -764.274586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.274586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.274586 (E_RNA) where: Base-Base interactions energy: -524.792 where: short stacking energy: -227.696 Base-Backbone interact. energy: -0.572 local terms energy: -238.910180 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -68.662 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: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -748.935073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.935073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.935073 (E_RNA) where: Base-Base interactions energy: -515.477 where: short stacking energy: -219.671 Base-Backbone interact. energy: -0.503 local terms energy: -232.954553 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -65.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -689.027361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.027361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.027361 (E_RNA) where: Base-Base interactions energy: -467.316 where: short stacking energy: -210.635 Base-Backbone interact. energy: -1.990 local terms energy: -219.720783 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -62.175 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -625.564876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.564876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.564876 (E_RNA) where: Base-Base interactions energy: -433.712 where: short stacking energy: -178.031 Base-Backbone interact. energy: -1.536 local terms energy: -190.317401 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -43.592 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: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -522.278668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.278668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.278668 (E_RNA) where: Base-Base interactions energy: -314.210 where: short stacking energy: -139.601 Base-Backbone interact. energy: -1.173 local terms energy: -206.895315 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -28.098 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: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -507.638211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.638211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.638211 (E_RNA) where: Base-Base interactions energy: -323.984 where: short stacking energy: -147.099 Base-Backbone interact. energy: 1.192 local terms energy: -184.846663 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -198.585306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.585306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.585306 (E_RNA) where: Base-Base interactions energy: -75.890 where: short stacking energy: -62.806 Base-Backbone interact. energy: -0.168 local terms energy: -122.527549 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: 8.092 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: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -196.749991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.749991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.749991 (E_RNA) where: Base-Base interactions energy: -74.061 where: short stacking energy: -63.866 Base-Backbone interact. energy: 1.147 local terms energy: -123.836901 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: 7.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -836.957037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.957037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.957037 (E_RNA) where: Base-Base interactions energy: -587.150 where: short stacking energy: -231.823 Base-Backbone interact. energy: -0.319 local terms energy: -249.488012 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -65.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -782.583847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.583847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.583847 (E_RNA) where: Base-Base interactions energy: -560.545 where: short stacking energy: -211.888 Base-Backbone interact. energy: -0.689 local terms energy: -221.349996 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -55.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -775.969077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.969077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.969077 (E_RNA) where: Base-Base interactions energy: -535.333 where: short stacking energy: -227.077 Base-Backbone interact. energy: -0.264 local terms energy: -240.371337 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -65.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -738.898445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.898445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.898445 (E_RNA) where: Base-Base interactions energy: -508.568 where: short stacking energy: -218.810 Base-Backbone interact. energy: -0.268 local terms energy: -230.062428 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -65.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -677.735889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.735889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.735889 (E_RNA) where: Base-Base interactions energy: -456.183 where: short stacking energy: -201.197 Base-Backbone interact. energy: -0.158 local terms energy: -221.394911 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -61.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -562.850174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.850174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.850174 (E_RNA) where: Base-Base interactions energy: -362.505 where: short stacking energy: -165.475 Base-Backbone interact. energy: -1.056 local terms energy: -199.289419 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -46.758 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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -519.856021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.856021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.856021 (E_RNA) where: Base-Base interactions energy: -342.913 where: short stacking energy: -148.197 Base-Backbone interact. energy: -1.155 local terms energy: -175.788305 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -501.624600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.624600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.624600 (E_RNA) where: Base-Base interactions energy: -324.274 where: short stacking energy: -144.680 Base-Backbone interact. energy: 0.910 local terms energy: -178.260741 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -307.639833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.639833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.639833 (E_RNA) where: Base-Base interactions energy: -151.102 where: short stacking energy: -77.228 Base-Backbone interact. energy: -0.424 local terms energy: -156.113696 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -216.348668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.348668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.348668 (E_RNA) where: Base-Base interactions energy: -88.503 where: short stacking energy: -62.372 Base-Backbone interact. energy: -1.140 local terms energy: -126.705164 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -0.024 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: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -851.362887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.362887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.362887 (E_RNA) where: Base-Base interactions energy: -594.678 where: short stacking energy: -240.668 Base-Backbone interact. energy: -2.281 local terms energy: -254.404432 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -769.826506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.826506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.826506 (E_RNA) where: Base-Base interactions energy: -536.135 where: short stacking energy: -205.480 Base-Backbone interact. energy: -1.434 local terms energy: -232.257697 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -53.707 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: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -771.910127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.910127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.910127 (E_RNA) where: Base-Base interactions energy: -532.776 where: short stacking energy: -212.846 Base-Backbone interact. energy: -1.274 local terms energy: -237.859720 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -63.755 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: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -754.454128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.454128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.454128 (E_RNA) where: Base-Base interactions energy: -521.027 where: short stacking energy: -209.660 Base-Backbone interact. energy: -0.164 local terms energy: -233.263505 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -63.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -677.309441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.309441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.309441 (E_RNA) where: Base-Base interactions energy: -457.509 where: short stacking energy: -198.843 Base-Backbone interact. energy: -0.156 local terms energy: -219.644395 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -65.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -573.808394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.808394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.808394 (E_RNA) where: Base-Base interactions energy: -391.818 where: short stacking energy: -148.062 Base-Backbone interact. energy: -1.798 local terms energy: -180.193333 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -513.229164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.229164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.229164 (E_RNA) where: Base-Base interactions energy: -338.682 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.696 local terms energy: -173.851830 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -511.184484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.184484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.184484 (E_RNA) where: Base-Base interactions energy: -333.877 where: short stacking energy: -141.188 Base-Backbone interact. energy: -2.284 local terms energy: -175.023398 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -360.098940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.098940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.098940 (E_RNA) where: Base-Base interactions energy: -202.946 where: short stacking energy: -104.610 Base-Backbone interact. energy: 0.733 local terms energy: -157.886003 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -232.257898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.257898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.257898 (E_RNA) where: Base-Base interactions energy: -112.891 where: short stacking energy: -73.961 Base-Backbone interact. energy: -0.607 local terms energy: -118.759629 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: 1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -837.778107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.778107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.778107 (E_RNA) where: Base-Base interactions energy: -593.296 where: short stacking energy: -225.357 Base-Backbone interact. energy: -1.118 local terms energy: -243.364113 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -69.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -768.931385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.931385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.931385 (E_RNA) where: Base-Base interactions energy: -534.942 where: short stacking energy: -192.907 Base-Backbone interact. energy: -4.204 local terms energy: -229.785704 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -47.316 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: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -762.387748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.387748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.387748 (E_RNA) where: Base-Base interactions energy: -516.077 where: short stacking energy: -210.120 Base-Backbone interact. energy: -2.594 local terms energy: -243.717118 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -58.063 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: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -715.668354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.668354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.668354 (E_RNA) where: Base-Base interactions energy: -491.349 where: short stacking energy: -216.005 Base-Backbone interact. energy: -0.889 local terms energy: -223.430266 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -59.391 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: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -657.477647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.477647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.477647 (E_RNA) where: Base-Base interactions energy: -436.928 where: short stacking energy: -195.714 Base-Backbone interact. energy: -0.415 local terms energy: -220.135034 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -596.971758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.971758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.971758 (E_RNA) where: Base-Base interactions energy: -403.000 where: short stacking energy: -159.613 Base-Backbone interact. energy: 0.101 local terms energy: -194.073080 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -42.422 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: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -543.457324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.457324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.457324 (E_RNA) where: Base-Base interactions energy: -341.746 where: short stacking energy: -144.217 Base-Backbone interact. energy: 1.222 local terms energy: -202.933119 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -480.993368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.993368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.993368 (E_RNA) where: Base-Base interactions energy: -318.720 where: short stacking energy: -142.346 Base-Backbone interact. energy: -0.937 local terms energy: -161.336609 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -26.716 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: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -394.432755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.432755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.432755 (E_RNA) where: Base-Base interactions energy: -232.778 where: short stacking energy: -101.038 Base-Backbone interact. energy: -0.136 local terms energy: -161.519087 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -22.162 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: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -228.705561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.705561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.705561 (E_RNA) where: Base-Base interactions energy: -87.526 where: short stacking energy: -51.410 Base-Backbone interact. energy: -0.557 local terms energy: -140.622950 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: 14.545 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: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -844.756604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.756604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.756604 (E_RNA) where: Base-Base interactions energy: -594.168 where: short stacking energy: -231.133 Base-Backbone interact. energy: -0.750 local terms energy: -249.838141 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -63.570 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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -775.725388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.725388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.725388 (E_RNA) where: Base-Base interactions energy: -536.919 where: short stacking energy: -223.587 Base-Backbone interact. energy: -2.232 local terms energy: -236.574207 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -64.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -751.043297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.043297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.043297 (E_RNA) where: Base-Base interactions energy: -525.065 where: short stacking energy: -196.114 Base-Backbone interact. energy: -1.511 local terms energy: -224.467310 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -725.366049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.366049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.366049 (E_RNA) where: Base-Base interactions energy: -479.679 where: short stacking energy: -198.113 Base-Backbone interact. energy: 0.131 local terms energy: -245.817795 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -58.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -678.294101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.294101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.294101 (E_RNA) where: Base-Base interactions energy: -457.650 where: short stacking energy: -198.539 Base-Backbone interact. energy: -1.311 local terms energy: -219.333216 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -55.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -562.754202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.754202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.754202 (E_RNA) where: Base-Base interactions energy: -376.608 where: short stacking energy: -148.354 Base-Backbone interact. energy: -1.137 local terms energy: -185.008398 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -35.306 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: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -543.334654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.334654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.334654 (E_RNA) where: Base-Base interactions energy: -363.829 where: short stacking energy: -134.114 Base-Backbone interact. energy: -0.636 local terms energy: -178.869258 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -479.976136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.976136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.976136 (E_RNA) where: Base-Base interactions energy: -287.465 where: short stacking energy: -137.006 Base-Backbone interact. energy: -0.283 local terms energy: -192.227864 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -39.585 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: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -378.676432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.676432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.676432 (E_RNA) where: Base-Base interactions energy: -230.902 where: short stacking energy: -106.732 Base-Backbone interact. energy: 4.117 local terms energy: -151.892080 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -195.832865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.832865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.832865 (E_RNA) where: Base-Base interactions energy: -47.840 where: short stacking energy: -47.141 Base-Backbone interact. energy: -0.528 local terms energy: -147.465114 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -819.535622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.535622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.535622 (E_RNA) where: Base-Base interactions energy: -587.684 where: short stacking energy: -233.233 Base-Backbone interact. energy: -0.606 local terms energy: -231.245893 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -771.786724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.786724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.786724 (E_RNA) where: Base-Base interactions energy: -542.991 where: short stacking energy: -210.387 Base-Backbone interact. energy: -1.077 local terms energy: -227.717974 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -63.929 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: 320 Temperature: 1.000000 Total energy: -748.979309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.979309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.979309 (E_RNA) where: Base-Base interactions energy: -523.021 where: short stacking energy: -209.894 Base-Backbone interact. energy: -0.593 local terms energy: -225.365250 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -57.206 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: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -746.007518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.007518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.007518 (E_RNA) where: Base-Base interactions energy: -516.427 where: short stacking energy: -215.766 Base-Backbone interact. energy: -0.479 local terms energy: -229.101340 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -587.954301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.954301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.954301 (E_RNA) where: Base-Base interactions energy: -389.551 where: short stacking energy: -153.264 Base-Backbone interact. energy: 2.435 local terms energy: -200.838794 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -631.402717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.402717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.402717 (E_RNA) where: Base-Base interactions energy: -408.270 where: short stacking energy: -190.929 Base-Backbone interact. energy: -0.193 local terms energy: -222.939623 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -60.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -574.317749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.317749 (E_RNA) where: Base-Base interactions energy: -380.732 where: short stacking energy: -166.704 Base-Backbone interact. energy: -2.017 local terms energy: -191.568731 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -45.646 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: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -501.037936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.037936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.037936 (E_RNA) where: Base-Base interactions energy: -328.695 where: short stacking energy: -124.967 Base-Backbone interact. energy: 0.993 local terms energy: -173.335039 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -21.330 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: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -330.932493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.932493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.932493 (E_RNA) where: Base-Base interactions energy: -188.931 where: short stacking energy: -92.284 Base-Backbone interact. energy: -0.356 local terms energy: -141.646090 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -10.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -199.616864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.616864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.616864 (E_RNA) where: Base-Base interactions energy: -75.563 where: short stacking energy: -74.507 Base-Backbone interact. energy: -0.751 local terms energy: -123.302699 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: 8.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -832.161863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.161863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.161863 (E_RNA) where: Base-Base interactions energy: -584.931 where: short stacking energy: -219.971 Base-Backbone interact. energy: 0.331 local terms energy: -247.562592 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -67.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -761.850977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.850977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.850977 (E_RNA) where: Base-Base interactions energy: -534.949 where: short stacking energy: -200.529 Base-Backbone interact. energy: -2.097 local terms energy: -224.804931 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -760.232884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.232884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.232884 (E_RNA) where: Base-Base interactions energy: -529.970 where: short stacking energy: -219.749 Base-Backbone interact. energy: -0.002 local terms energy: -230.260642 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -59.221 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: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -729.232063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.232063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.232063 (E_RNA) where: Base-Base interactions energy: -501.592 where: short stacking energy: -205.941 Base-Backbone interact. energy: -0.361 local terms energy: -227.279338 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -60.521 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: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -626.278078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.278078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.278078 (E_RNA) where: Base-Base interactions energy: -414.763 where: short stacking energy: -183.096 Base-Backbone interact. energy: -0.407 local terms energy: -211.108602 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -624.520312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.520312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.520312 (E_RNA) where: Base-Base interactions energy: -423.765 where: short stacking energy: -180.565 Base-Backbone interact. energy: -0.912 local terms energy: -199.843777 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -557.167769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.167769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.167769 (E_RNA) where: Base-Base interactions energy: -365.317 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.558 local terms energy: -191.292003 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -35.887 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -529.183321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.183321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.183321 (E_RNA) where: Base-Base interactions energy: -353.211 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.093 local terms energy: -175.879313 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -332.566271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.566271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.566271 (E_RNA) where: Base-Base interactions energy: -196.571 where: short stacking energy: -87.399 Base-Backbone interact. energy: -0.386 local terms energy: -135.608954 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -7.411 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -184.508646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.508646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.508646 (E_RNA) where: Base-Base interactions energy: -47.958 where: short stacking energy: -37.341 Base-Backbone interact. energy: -0.801 local terms energy: -135.749432 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: 6.763 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: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -849.896555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.896555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.896555 (E_RNA) where: Base-Base interactions energy: -594.613 where: short stacking energy: -237.810 Base-Backbone interact. energy: -3.733 local terms energy: -251.550396 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -65.652 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: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -789.214424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.214424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.214424 (E_RNA) where: Base-Base interactions energy: -562.594 where: short stacking energy: -213.357 Base-Backbone interact. energy: -0.686 local terms energy: -225.934449 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -780.186403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.186403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.186403 (E_RNA) where: Base-Base interactions energy: -533.487 where: short stacking energy: -230.932 Base-Backbone interact. energy: -1.383 local terms energy: -245.316866 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -68.510 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -767.193869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.193869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.193869 (E_RNA) where: Base-Base interactions energy: -531.061 where: short stacking energy: -204.281 Base-Backbone interact. energy: -1.005 local terms energy: -235.128299 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -651.762108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.762108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.762108 (E_RNA) where: Base-Base interactions energy: -453.995 where: short stacking energy: -177.475 Base-Backbone interact. energy: -1.287 local terms energy: -196.479984 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -645.052553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.052553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.052553 (E_RNA) where: Base-Base interactions energy: -419.387 where: short stacking energy: -181.621 Base-Backbone interact. energy: -1.072 local terms energy: -224.593193 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -567.448928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.448928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.448928 (E_RNA) where: Base-Base interactions energy: -392.204 where: short stacking energy: -148.588 Base-Backbone interact. energy: -0.541 local terms energy: -174.703741 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -532.836850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.836850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.836850 (E_RNA) where: Base-Base interactions energy: -352.379 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.139 local terms energy: -180.318885 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -335.882658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.882658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.882658 (E_RNA) where: Base-Base interactions energy: -171.694 where: short stacking energy: -90.103 Base-Backbone interact. energy: 1.009 local terms energy: -165.197777 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -214.625602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.625602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.625602 (E_RNA) where: Base-Base interactions energy: -88.810 where: short stacking energy: -75.853 Base-Backbone interact. energy: -1.692 local terms energy: -124.123912 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -841.827046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.827046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.827046 (E_RNA) where: Base-Base interactions energy: -605.925 where: short stacking energy: -236.152 Base-Backbone interact. energy: 0.412 local terms energy: -236.314386 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -67.865 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: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -781.828649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.828649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.828649 (E_RNA) where: Base-Base interactions energy: -555.179 where: short stacking energy: -218.135 Base-Backbone interact. energy: -1.636 local terms energy: -225.014081 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -763.231202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.231202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.231202 (E_RNA) where: Base-Base interactions energy: -523.052 where: short stacking energy: -224.774 Base-Backbone interact. energy: -0.144 local terms energy: -240.034976 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -66.519 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: 323 Temperature: 1.050000 Total energy: -762.186275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.186275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.186275 (E_RNA) where: Base-Base interactions energy: -528.500 where: short stacking energy: -220.044 Base-Backbone interact. energy: -1.200 local terms energy: -232.485673 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -65.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -667.162153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.162153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.162153 (E_RNA) where: Base-Base interactions energy: -453.171 where: short stacking energy: -171.539 Base-Backbone interact. energy: 2.011 local terms energy: -216.002152 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -622.211142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.211142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.211142 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -183.341 Base-Backbone interact. energy: -0.101 local terms energy: -215.089282 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -56.797 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: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -585.144996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.144996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.144996 (E_RNA) where: Base-Base interactions energy: -383.951 where: short stacking energy: -165.806 Base-Backbone interact. energy: -1.450 local terms energy: -199.744266 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -491.596888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.596888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.596888 (E_RNA) where: Base-Base interactions energy: -331.045 where: short stacking energy: -129.621 Base-Backbone interact. energy: 0.616 local terms energy: -161.168116 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -254.913479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.913479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.913479 (E_RNA) where: Base-Base interactions energy: -131.872 where: short stacking energy: -67.716 Base-Backbone interact. energy: -0.585 local terms energy: -122.456178 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -15.544 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: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -193.051497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.051497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.051497 (E_RNA) where: Base-Base interactions energy: -60.689 where: short stacking energy: -55.823 Base-Backbone interact. energy: 1.111 local terms energy: -133.473818 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: 1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -830.892283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.892283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.892283 (E_RNA) where: Base-Base interactions energy: -578.506 where: short stacking energy: -224.535 Base-Backbone interact. energy: -0.164 local terms energy: -252.222414 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -68.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -784.459120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.459120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.459120 (E_RNA) where: Base-Base interactions energy: -570.245 where: short stacking energy: -198.989 Base-Backbone interact. energy: -0.086 local terms energy: -214.128731 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -772.438812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.438812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.438812 (E_RNA) where: Base-Base interactions energy: -552.933 where: short stacking energy: -222.186 Base-Backbone interact. energy: -1.718 local terms energy: -217.787725 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -63.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -743.526311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.526311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.526311 (E_RNA) where: Base-Base interactions energy: -496.485 where: short stacking energy: -212.217 Base-Backbone interact. energy: -0.547 local terms energy: -246.494352 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -70.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -661.646583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.646583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.646583 (E_RNA) where: Base-Base interactions energy: -460.697 where: short stacking energy: -178.101 Base-Backbone interact. energy: 1.966 local terms energy: -202.914774 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -627.812579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.812579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.812579 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -179.352 Base-Backbone interact. energy: -0.824 local terms energy: -204.252041 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -52.021 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: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -567.262675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.262675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262675 (E_RNA) where: Base-Base interactions energy: -385.747 where: short stacking energy: -159.050 Base-Backbone interact. energy: -1.191 local terms energy: -180.324233 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -37.935 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: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -523.306820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.306820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.306820 (E_RNA) where: Base-Base interactions energy: -352.264 where: short stacking energy: -144.153 Base-Backbone interact. energy: -0.437 local terms energy: -170.605523 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -45.234 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: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -288.532339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.532339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.532339 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -92.084 Base-Backbone interact. energy: -0.339 local terms energy: -129.482272 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -15.448 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: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -212.779795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.779795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.779795 (E_RNA) where: Base-Base interactions energy: -76.525 where: short stacking energy: -63.667 Base-Backbone interact. energy: -1.013 local terms energy: -135.241875 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -0.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -845.270132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.270132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.270132 (E_RNA) where: Base-Base interactions energy: -608.645 where: short stacking energy: -232.190 Base-Backbone interact. energy: -2.156 local terms energy: -234.469057 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -66.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -794.393287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.393287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.393287 (E_RNA) where: Base-Base interactions energy: -566.077 where: short stacking energy: -203.830 Base-Backbone interact. energy: -1.913 local terms energy: -226.402985 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -52.512 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: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -793.614457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.614457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.614457 (E_RNA) where: Base-Base interactions energy: -561.436 where: short stacking energy: -223.272 Base-Backbone interact. energy: -0.531 local terms energy: -231.646770 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -62.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -730.598669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.598669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.598669 (E_RNA) where: Base-Base interactions energy: -514.683 where: short stacking energy: -212.435 Base-Backbone interact. energy: -0.943 local terms energy: -214.972020 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -62.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -658.163380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.163380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.163380 (E_RNA) where: Base-Base interactions energy: -460.388 where: short stacking energy: -186.428 Base-Backbone interact. energy: -1.253 local terms energy: -196.522273 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -631.975827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.975827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.975827 (E_RNA) where: Base-Base interactions energy: -415.438 where: short stacking energy: -205.343 Base-Backbone interact. energy: -0.157 local terms energy: -216.381008 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -633.010770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.010770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.010770 (E_RNA) where: Base-Base interactions energy: -433.321 where: short stacking energy: -194.116 Base-Backbone interact. energy: -0.471 local terms energy: -199.218310 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -501.749034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.749034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.749034 (E_RNA) where: Base-Base interactions energy: -333.982 where: short stacking energy: -124.695 Base-Backbone interact. energy: 0.260 local terms energy: -168.026618 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -310.786312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.786312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.786312 (E_RNA) where: Base-Base interactions energy: -153.303 where: short stacking energy: -72.188 Base-Backbone interact. energy: -0.640 local terms energy: -156.843969 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -195.549193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.549193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.549193 (E_RNA) where: Base-Base interactions energy: -74.544 where: short stacking energy: -42.319 Base-Backbone interact. energy: -0.890 local terms energy: -120.115881 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: 7.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -843.894589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.894589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.894589 (E_RNA) where: Base-Base interactions energy: -594.407 where: short stacking energy: -236.767 Base-Backbone interact. energy: 1.490 local terms energy: -250.977471 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -778.621142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.621142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.621142 (E_RNA) where: Base-Base interactions energy: -562.429 where: short stacking energy: -204.320 Base-Backbone interact. energy: -2.365 local terms energy: -213.827139 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -766.997876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.997876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.997876 (E_RNA) where: Base-Base interactions energy: -535.855 where: short stacking energy: -219.191 Base-Backbone interact. energy: -0.972 local terms energy: -230.170862 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -64.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -720.912501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.912501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.912501 (E_RNA) where: Base-Base interactions energy: -491.409 where: short stacking energy: -205.475 Base-Backbone interact. energy: -1.224 local terms energy: -228.279683 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -62.138 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: 326 Temperature: 1.100000 Total energy: -671.131871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.131871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.131871 (E_RNA) where: Base-Base interactions energy: -457.283 where: short stacking energy: -187.053 Base-Backbone interact. energy: 0.708 local terms energy: -214.556686 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -618.058799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.058799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.058799 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -193.821 Base-Backbone interact. energy: 0.030 local terms energy: -195.183531 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -53.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -618.221595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.221595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.221595 (E_RNA) where: Base-Base interactions energy: -403.096 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.454 local terms energy: -214.672064 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -54.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -499.557906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.557906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.557906 (E_RNA) where: Base-Base interactions energy: -336.175 where: short stacking energy: -139.786 Base-Backbone interact. energy: -0.379 local terms energy: -163.004018 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -315.635863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.635863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.635863 (E_RNA) where: Base-Base interactions energy: -167.148 where: short stacking energy: -81.789 Base-Backbone interact. energy: 0.767 local terms energy: -149.255351 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -191.316930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.316930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.316930 (E_RNA) where: Base-Base interactions energy: -53.464 where: short stacking energy: -47.404 Base-Backbone interact. energy: -0.674 local terms energy: -137.178504 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: 0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -838.909123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.909123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.909123 (E_RNA) where: Base-Base interactions energy: -586.036 where: short stacking energy: -247.656 Base-Backbone interact. energy: -1.545 local terms energy: -251.327665 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -73.968 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: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -777.941318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.941318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.941318 (E_RNA) where: Base-Base interactions energy: -529.396 where: short stacking energy: -224.322 Base-Backbone interact. energy: -1.437 local terms energy: -247.108563 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -67.924 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: 327 Temperature: 1.000000 Total energy: -762.378572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.378572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.378572 (E_RNA) where: Base-Base interactions energy: -540.494 where: short stacking energy: -204.409 Base-Backbone interact. energy: -1.024 local terms energy: -220.860466 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -53.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -723.081258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.081258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.081258 (E_RNA) where: Base-Base interactions energy: -511.095 where: short stacking energy: -209.003 Base-Backbone interact. energy: -0.484 local terms energy: -211.502120 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -60.829 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: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -702.102393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.102393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.102393 (E_RNA) where: Base-Base interactions energy: -489.997 where: short stacking energy: -198.163 Base-Backbone interact. energy: -0.465 local terms energy: -211.640530 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -604.670856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.670856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.670856 (E_RNA) where: Base-Base interactions energy: -374.896 where: short stacking energy: -174.126 Base-Backbone interact. energy: -0.043 local terms energy: -229.731808 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -608.847078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.847078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.847078 (E_RNA) where: Base-Base interactions energy: -432.379 where: short stacking energy: -178.125 Base-Backbone interact. energy: -0.938 local terms energy: -175.529882 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -495.666748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.666748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.666748 (E_RNA) where: Base-Base interactions energy: -334.530 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.200 local terms energy: -160.936793 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -288.646747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.646747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.646747 (E_RNA) where: Base-Base interactions energy: -138.432 where: short stacking energy: -93.108 Base-Backbone interact. energy: -1.260 local terms energy: -148.955646 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -8.769 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: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -198.167843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.167843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.167843 (E_RNA) where: Base-Base interactions energy: -73.458 where: short stacking energy: -65.031 Base-Backbone interact. energy: -0.769 local terms energy: -123.940044 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -4.048 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: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -843.553985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.553985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.553985 (E_RNA) where: Base-Base interactions energy: -586.205 where: short stacking energy: -236.444 Base-Backbone interact. energy: -4.213 local terms energy: -253.135316 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -69.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -795.407039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.407039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.407039 (E_RNA) where: Base-Base interactions energy: -544.664 where: short stacking energy: -229.360 Base-Backbone interact. energy: -0.914 local terms energy: -249.828670 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -66.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -759.205058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.205058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.205058 (E_RNA) where: Base-Base interactions energy: -550.591 where: short stacking energy: -205.540 Base-Backbone interact. energy: -1.513 local terms energy: -207.100800 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -717.392543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.392543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.392543 (E_RNA) where: Base-Base interactions energy: -507.308 where: short stacking energy: -205.376 Base-Backbone interact. energy: -0.274 local terms energy: -209.810579 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -681.390195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.390195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.390195 (E_RNA) where: Base-Base interactions energy: -471.398 where: short stacking energy: -170.058 Base-Backbone interact. energy: 2.165 local terms energy: -212.157507 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -39.781 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: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -640.233772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.233772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.233772 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -195.328 Base-Backbone interact. energy: -0.529 local terms energy: -215.596462 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -57.801 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: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -607.076807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.076807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.076807 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -180.387 Base-Backbone interact. energy: 0.091 local terms energy: -195.097519 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -48.931 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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -491.538289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.538289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.538289 (E_RNA) where: Base-Base interactions energy: -317.998 where: short stacking energy: -137.816 Base-Backbone interact. energy: -0.808 local terms energy: -172.732129 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -33.209 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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -297.675804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.675804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.675804 (E_RNA) where: Base-Base interactions energy: -157.084 where: short stacking energy: -75.374 Base-Backbone interact. energy: -1.438 local terms energy: -139.153938 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -0.136 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: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -208.575279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.575279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.575279 (E_RNA) where: Base-Base interactions energy: -69.228 where: short stacking energy: -62.176 Base-Backbone interact. energy: -0.711 local terms energy: -138.636324 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -5.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -842.559610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.559610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.559610 (E_RNA) where: Base-Base interactions energy: -591.479 where: short stacking energy: -240.102 Base-Backbone interact. energy: -2.854 local terms energy: -248.226156 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -66.776 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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -777.527594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.527594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.527594 (E_RNA) where: Base-Base interactions energy: -524.951 where: short stacking energy: -224.581 Base-Backbone interact. energy: -1.995 local terms energy: -250.581685 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -64.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -780.280120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.280120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.280120 (E_RNA) where: Base-Base interactions energy: -570.018 where: short stacking energy: -202.621 Base-Backbone interact. energy: -1.067 local terms energy: -209.195481 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -738.494526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.494526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.494526 (E_RNA) where: Base-Base interactions energy: -499.838 where: short stacking energy: -208.129 Base-Backbone interact. energy: -0.766 local terms energy: -237.890547 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -67.640 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -654.885375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.885375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.885375 (E_RNA) where: Base-Base interactions energy: -450.754 where: short stacking energy: -180.995 Base-Backbone interact. energy: -1.135 local terms energy: -202.995800 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -620.382124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.382124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.382124 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -178.547 Base-Backbone interact. energy: -0.720 local terms energy: -202.392869 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -555.664198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.664198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.664198 (E_RNA) where: Base-Base interactions energy: -354.854 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.507 local terms energy: -200.302667 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -41.668 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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -499.051272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.051272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.051272 (E_RNA) where: Base-Base interactions energy: -328.922 where: short stacking energy: -135.555 Base-Backbone interact. energy: -2.031 local terms energy: -168.098306 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -285.639005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.639005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.639005 (E_RNA) where: Base-Base interactions energy: -126.412 where: short stacking energy: -62.613 Base-Backbone interact. energy: -2.519 local terms energy: -156.707671 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -7.143 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: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -203.333299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.333299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.333299 (E_RNA) where: Base-Base interactions energy: -77.176 where: short stacking energy: -55.588 Base-Backbone interact. energy: 1.074 local terms energy: -127.231691 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -3.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -810.166523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.166523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.166523 (E_RNA) where: Base-Base interactions energy: -560.298 where: short stacking energy: -222.896 Base-Backbone interact. energy: 0.411 local terms energy: -250.278986 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -63.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -824.471032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.471032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.471032 (E_RNA) where: Base-Base interactions energy: -580.918 where: short stacking energy: -243.177 Base-Backbone interact. energy: -0.282 local terms energy: -243.270945 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -68.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -760.423457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.423457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.423457 (E_RNA) where: Base-Base interactions energy: -536.376 where: short stacking energy: -211.823 Base-Backbone interact. energy: -1.065 local terms energy: -222.983209 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -744.648576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.648576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.648576 (E_RNA) where: Base-Base interactions energy: -506.798 where: short stacking energy: -208.445 Base-Backbone interact. energy: -0.855 local terms energy: -236.995084 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -69.792 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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -651.707642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.707642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.707642 (E_RNA) where: Base-Base interactions energy: -429.310 where: short stacking energy: -190.022 Base-Backbone interact. energy: -0.755 local terms energy: -221.642291 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -651.352885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.352885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.352885 (E_RNA) where: Base-Base interactions energy: -455.749 where: short stacking energy: -198.955 Base-Backbone interact. energy: -1.072 local terms energy: -194.531991 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -53.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -579.347602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.347602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.347602 (E_RNA) where: Base-Base interactions energy: -384.665 where: short stacking energy: -173.092 Base-Backbone interact. energy: 1.750 local terms energy: -196.432830 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -47.451 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: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -536.833508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.833508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.833508 (E_RNA) where: Base-Base interactions energy: -363.003 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.483 local terms energy: -173.347307 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -256.641110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.641110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.641110 (E_RNA) where: Base-Base interactions energy: -118.360 where: short stacking energy: -71.012 Base-Backbone interact. energy: -0.836 local terms energy: -137.444496 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -15.089 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: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -188.565281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.565281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.565281 (E_RNA) where: Base-Base interactions energy: -72.334 where: short stacking energy: -46.085 Base-Backbone interact. energy: -0.644 local terms energy: -115.586446 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: 8.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -808.032205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.032205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.032205 (E_RNA) where: Base-Base interactions energy: -557.437 where: short stacking energy: -228.320 Base-Backbone interact. energy: 2.174 local terms energy: -252.768631 where: bonds (distance) C4'-P energy: -54.324 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -823.799758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.799758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.799758 (E_RNA) where: Base-Base interactions energy: -577.471 where: short stacking energy: -234.161 Base-Backbone interact. energy: -1.869 local terms energy: -244.459640 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -70.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -764.494855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.494855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.494855 (E_RNA) where: Base-Base interactions energy: -543.126 where: short stacking energy: -212.389 Base-Backbone interact. energy: -0.333 local terms energy: -221.035415 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -57.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -726.740480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.740480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.740480 (E_RNA) where: Base-Base interactions energy: -503.356 where: short stacking energy: -203.499 Base-Backbone interact. energy: -0.714 local terms energy: -222.669844 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -55.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -641.813184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.813184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.813184 (E_RNA) where: Base-Base interactions energy: -424.306 where: short stacking energy: -186.100 Base-Backbone interact. energy: -0.500 local terms energy: -217.007470 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -55.212 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: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -626.802571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.802571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.802571 (E_RNA) where: Base-Base interactions energy: -427.927 where: short stacking energy: -198.210 Base-Backbone interact. energy: -0.164 local terms energy: -198.711842 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -55.998 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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -561.535917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.535917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.535917 (E_RNA) where: Base-Base interactions energy: -372.114 where: short stacking energy: -161.245 Base-Backbone interact. energy: 0.672 local terms energy: -190.093689 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -558.460125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.460125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.460125 (E_RNA) where: Base-Base interactions energy: -386.092 where: short stacking energy: -159.605 Base-Backbone interact. energy: 0.466 local terms energy: -172.833818 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -287.722168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.722168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.722168 (E_RNA) where: Base-Base interactions energy: -163.587 where: short stacking energy: -79.511 Base-Backbone interact. energy: 0.154 local terms energy: -124.289383 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -3.014 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: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -184.396831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.396831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.396831 (E_RNA) where: Base-Base interactions energy: -67.920 where: short stacking energy: -52.356 Base-Backbone interact. energy: -0.459 local terms energy: -116.017657 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: 3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -830.230817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.230817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.230817 (E_RNA) where: Base-Base interactions energy: -582.018 where: short stacking energy: -245.410 Base-Backbone interact. energy: -1.178 local terms energy: -247.034264 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -67.804 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: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -803.721401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.721401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.721401 (E_RNA) where: Base-Base interactions energy: -560.881 where: short stacking energy: -219.931 Base-Backbone interact. energy: 2.923 local terms energy: -245.763047 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -766.513547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.513547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.513547 (E_RNA) where: Base-Base interactions energy: -541.014 where: short stacking energy: -213.393 Base-Backbone interact. energy: -0.847 local terms energy: -224.651835 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -751.835113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.835113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.835113 (E_RNA) where: Base-Base interactions energy: -509.732 where: short stacking energy: -206.428 Base-Backbone interact. energy: -0.791 local terms energy: -241.311767 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -61.352 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: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -663.673318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.673318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.673318 (E_RNA) where: Base-Base interactions energy: -441.065 where: short stacking energy: -170.985 Base-Backbone interact. energy: -5.335 local terms energy: -217.273556 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -632.121839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.121839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.121839 (E_RNA) where: Base-Base interactions energy: -409.085 where: short stacking energy: -182.232 Base-Backbone interact. energy: -1.220 local terms energy: -221.816391 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -55.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -565.103238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.103238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.103238 (E_RNA) where: Base-Base interactions energy: -384.625 where: short stacking energy: -162.593 Base-Backbone interact. energy: 0.333 local terms energy: -180.811613 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -539.863891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.863891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.863891 (E_RNA) where: Base-Base interactions energy: -328.962 where: short stacking energy: -149.615 Base-Backbone interact. energy: 0.147 local terms energy: -211.049116 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -299.313877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.313877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.313877 (E_RNA) where: Base-Base interactions energy: -153.791 where: short stacking energy: -81.415 Base-Backbone interact. energy: -1.064 local terms energy: -144.459067 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -11.314 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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -202.648262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.648262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.648262 (E_RNA) where: Base-Base interactions energy: -65.011 where: short stacking energy: -52.233 Base-Backbone interact. energy: -0.419 local terms energy: -137.218506 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -832.688273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.688273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.688273 (E_RNA) where: Base-Base interactions energy: -583.684 where: short stacking energy: -235.206 Base-Backbone interact. energy: -0.696 local terms energy: -248.307403 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -69.670 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: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -785.890530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.890530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.890530 (E_RNA) where: Base-Base interactions energy: -560.570 where: short stacking energy: -219.824 Base-Backbone interact. energy: 2.005 local terms energy: -227.324931 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -770.701955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.701955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.701955 (E_RNA) where: Base-Base interactions energy: -530.485 where: short stacking energy: -211.682 Base-Backbone interact. energy: 0.930 local terms energy: -241.147059 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -742.831244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.831244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.831244 (E_RNA) where: Base-Base interactions energy: -509.371 where: short stacking energy: -213.871 Base-Backbone interact. energy: -1.147 local terms energy: -232.313024 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -64.731 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: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -681.609484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.609484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.609484 (E_RNA) where: Base-Base interactions energy: -455.490 where: short stacking energy: -200.577 Base-Backbone interact. energy: -2.032 local terms energy: -224.088140 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -598.252456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.252456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.252456 (E_RNA) where: Base-Base interactions energy: -397.668 where: short stacking energy: -182.980 Base-Backbone interact. energy: -0.798 local terms energy: -199.786057 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -562.997896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.997896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.997896 (E_RNA) where: Base-Base interactions energy: -369.719 where: short stacking energy: -159.002 Base-Backbone interact. energy: 1.866 local terms energy: -195.144124 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -556.698437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.698437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.698437 (E_RNA) where: Base-Base interactions energy: -386.834 where: short stacking energy: -141.226 Base-Backbone interact. energy: 1.228 local terms energy: -171.093094 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -272.177354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.177354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.177354 (E_RNA) where: Base-Base interactions energy: -140.877 where: short stacking energy: -67.432 Base-Backbone interact. energy: -1.247 local terms energy: -130.053684 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -24.269 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: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -226.896057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.896057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.896057 (E_RNA) where: Base-Base interactions energy: -84.292 where: short stacking energy: -53.527 Base-Backbone interact. energy: -1.390 local terms energy: -141.214113 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: 5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -837.594722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.594722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.594722 (E_RNA) where: Base-Base interactions energy: -579.385 where: short stacking energy: -242.927 Base-Backbone interact. energy: 0.197 local terms energy: -258.406821 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -72.659 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: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -785.632615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.632615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.632615 (E_RNA) where: Base-Base interactions energy: -558.715 where: short stacking energy: -222.835 Base-Backbone interact. energy: -0.522 local terms energy: -226.396137 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -57.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -758.433475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.433475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.433475 (E_RNA) where: Base-Base interactions energy: -526.839 where: short stacking energy: -217.985 Base-Backbone interact. energy: -0.422 local terms energy: -231.172211 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -62.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -751.593775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.593775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.593775 (E_RNA) where: Base-Base interactions energy: -520.090 where: short stacking energy: -209.204 Base-Backbone interact. energy: 1.357 local terms energy: -232.860078 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -64.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -681.723659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.723659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.723659 (E_RNA) where: Base-Base interactions energy: -466.500 where: short stacking energy: -191.924 Base-Backbone interact. energy: -0.464 local terms energy: -214.759724 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -629.312517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.312517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.312517 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -185.961 Base-Backbone interact. energy: -0.401 local terms energy: -215.100020 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -56.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -637.140300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.140300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.140300 (E_RNA) where: Base-Base interactions energy: -441.752 where: short stacking energy: -170.507 Base-Backbone interact. energy: 0.164 local terms energy: -195.552870 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -581.296918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.296918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.296918 (E_RNA) where: Base-Base interactions energy: -382.768 where: short stacking energy: -144.646 Base-Backbone interact. energy: -1.056 local terms energy: -197.472673 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -287.849664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.849664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.849664 (E_RNA) where: Base-Base interactions energy: -132.969 where: short stacking energy: -73.386 Base-Backbone interact. energy: -1.278 local terms energy: -153.602830 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -9.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -194.242262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.242262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.242262 (E_RNA) where: Base-Base interactions energy: -87.644 where: short stacking energy: -54.363 Base-Backbone interact. energy: 0.499 local terms energy: -107.096533 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: 12.537 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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -832.279190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.279190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.279190 (E_RNA) where: Base-Base interactions energy: -569.337 where: short stacking energy: -232.863 Base-Backbone interact. energy: -1.904 local terms energy: -261.038085 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -66.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -779.480419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.480419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.480419 (E_RNA) where: Base-Base interactions energy: -566.733 where: short stacking energy: -221.733 Base-Backbone interact. energy: 0.701 local terms energy: -213.448270 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -55.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -747.004650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.004650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.004650 (E_RNA) where: Base-Base interactions energy: -512.755 where: short stacking energy: -208.104 Base-Backbone interact. energy: -0.739 local terms energy: -233.510358 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -60.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -697.464590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.464590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.464590 (E_RNA) where: Base-Base interactions energy: -471.066 where: short stacking energy: -204.556 Base-Backbone interact. energy: -0.988 local terms energy: -225.410565 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -743.735673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.735673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.735673 (E_RNA) where: Base-Base interactions energy: -514.721 where: short stacking energy: -201.193 Base-Backbone interact. energy: -1.184 local terms energy: -227.830703 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -655.387462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.387462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.387462 (E_RNA) where: Base-Base interactions energy: -455.144 where: short stacking energy: -183.200 Base-Backbone interact. energy: -0.443 local terms energy: -199.800425 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -614.166669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.166669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.166669 (E_RNA) where: Base-Base interactions energy: -402.313 where: short stacking energy: -175.054 Base-Backbone interact. energy: -0.362 local terms energy: -211.492184 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -54.899 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -524.380772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.380772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.380772 (E_RNA) where: Base-Base interactions energy: -334.892 where: short stacking energy: -144.468 Base-Backbone interact. energy: -1.253 local terms energy: -188.235792 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -296.696889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.696889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.696889 (E_RNA) where: Base-Base interactions energy: -154.560 where: short stacking energy: -66.680 Base-Backbone interact. energy: -0.650 local terms energy: -141.486737 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: 1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -194.018150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.018150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.018150 (E_RNA) where: Base-Base interactions energy: -72.992 where: short stacking energy: -51.926 Base-Backbone interact. energy: 1.480 local terms energy: -122.506571 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -3.710 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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -834.632410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.632410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.632410 (E_RNA) where: Base-Base interactions energy: -574.084 where: short stacking energy: -232.134 Base-Backbone interact. energy: -0.136 local terms energy: -260.413149 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -70.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -784.026874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.026874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.026874 (E_RNA) where: Base-Base interactions energy: -548.727 where: short stacking energy: -215.407 Base-Backbone interact. energy: -2.053 local terms energy: -233.247469 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -62.238 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: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -762.109417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.109417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.109417 (E_RNA) where: Base-Base interactions energy: -527.013 where: short stacking energy: -207.056 Base-Backbone interact. energy: 0.710 local terms energy: -235.805918 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -63.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -681.062127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.062127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.062127 (E_RNA) where: Base-Base interactions energy: -467.756 where: short stacking energy: -198.487 Base-Backbone interact. energy: 0.471 local terms energy: -213.777469 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -51.861 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: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -712.586847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.586847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.586847 (E_RNA) where: Base-Base interactions energy: -488.291 where: short stacking energy: -193.979 Base-Backbone interact. energy: -2.862 local terms energy: -221.434195 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -61.589 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: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -676.547825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.547825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.547825 (E_RNA) where: Base-Base interactions energy: -477.820 where: short stacking energy: -197.864 Base-Backbone interact. energy: -1.936 local terms energy: -196.791289 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -61.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -595.911899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.911899 (E_RNA) where: Base-Base interactions energy: -400.788 where: short stacking energy: -164.051 Base-Backbone interact. energy: 0.738 local terms energy: -195.861859 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -553.673408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.673408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.673408 (E_RNA) where: Base-Base interactions energy: -355.368 where: short stacking energy: -164.925 Base-Backbone interact. energy: -1.741 local terms energy: -196.564756 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -216.716424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.716424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.716424 (E_RNA) where: Base-Base interactions energy: -82.266 where: short stacking energy: -57.138 Base-Backbone interact. energy: -0.210 local terms energy: -134.240287 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -295.471522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.471522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.471522 (E_RNA) where: Base-Base interactions energy: -177.672 where: short stacking energy: -77.489 Base-Backbone interact. energy: 3.161 local terms energy: -120.960436 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: 0.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -833.019842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.019842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.019842 (E_RNA) where: Base-Base interactions energy: -573.650 where: short stacking energy: -238.168 Base-Backbone interact. energy: -0.892 local terms energy: -258.477544 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -71.287 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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -774.068039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.068039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.068039 (E_RNA) where: Base-Base interactions energy: -567.693 where: short stacking energy: -207.391 Base-Backbone interact. energy: -1.969 local terms energy: -204.405457 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -744.837296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.837296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.837296 (E_RNA) where: Base-Base interactions energy: -513.369 where: short stacking energy: -209.056 Base-Backbone interact. energy: -0.630 local terms energy: -230.837727 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -746.863129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.863129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.863129 (E_RNA) where: Base-Base interactions energy: -525.851 where: short stacking energy: -195.295 Base-Backbone interact. energy: -1.869 local terms energy: -219.143019 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -682.120820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.120820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.120820 (E_RNA) where: Base-Base interactions energy: -470.043 where: short stacking energy: -193.978 Base-Backbone interact. energy: 0.375 local terms energy: -212.452691 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -53.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -689.981335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.981335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.981335 (E_RNA) where: Base-Base interactions energy: -476.081 where: short stacking energy: -197.026 Base-Backbone interact. energy: -0.414 local terms energy: -213.485732 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -60.746 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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -606.906271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.906271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.906271 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -188.363 Base-Backbone interact. energy: 2.116 local terms energy: -186.335287 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -57.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -544.527143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.527143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.527143 (E_RNA) where: Base-Base interactions energy: -358.968 where: short stacking energy: -147.623 Base-Backbone interact. energy: 0.759 local terms energy: -186.317750 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -32.263 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: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -237.623688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.623688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.623688 (E_RNA) where: Base-Base interactions energy: -94.632 where: short stacking energy: -69.863 Base-Backbone interact. energy: -1.751 local terms energy: -141.241371 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -268.578703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.578703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.578703 (E_RNA) where: Base-Base interactions energy: -143.949 where: short stacking energy: -70.837 Base-Backbone interact. energy: -0.651 local terms energy: -123.978581 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: 0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -846.014765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.014765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.014765 (E_RNA) where: Base-Base interactions energy: -598.923 where: short stacking energy: -250.136 Base-Backbone interact. energy: -1.261 local terms energy: -245.830807 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -73.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -782.103407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.103407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.103407 (E_RNA) where: Base-Base interactions energy: -556.774 where: short stacking energy: -218.376 Base-Backbone interact. energy: -1.624 local terms energy: -223.705030 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -56.173 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: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -770.343103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.343103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.343103 (E_RNA) where: Base-Base interactions energy: -541.995 where: short stacking energy: -213.952 Base-Backbone interact. energy: 0.523 local terms energy: -228.871500 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -68.700 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -738.943775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.943775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.943775 (E_RNA) where: Base-Base interactions energy: -508.807 where: short stacking energy: -225.564 Base-Backbone interact. energy: -0.386 local terms energy: -229.750194 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -68.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -700.815594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.815594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.815594 (E_RNA) where: Base-Base interactions energy: -481.499 where: short stacking energy: -202.285 Base-Backbone interact. energy: -0.219 local terms energy: -219.098050 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -54.125 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: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -623.971708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.971708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.971708 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.299 local terms energy: -198.058066 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -575.766881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.766881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.766881 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -151.156 Base-Backbone interact. energy: 0.449 local terms energy: -189.169185 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -578.542060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.542060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.542060 (E_RNA) where: Base-Base interactions energy: -377.144 where: short stacking energy: -162.323 Base-Backbone interact. energy: -0.880 local terms energy: -200.518770 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -276.028024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.028024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.028024 (E_RNA) where: Base-Base interactions energy: -129.651 where: short stacking energy: -70.122 Base-Backbone interact. energy: 1.578 local terms energy: -147.955370 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -196.824554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.824554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.824554 (E_RNA) where: Base-Base interactions energy: -87.487 where: short stacking energy: -56.962 Base-Backbone interact. energy: 0.846 local terms energy: -110.183508 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: 8.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -841.314248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.314248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.314248 (E_RNA) where: Base-Base interactions energy: -586.564 where: short stacking energy: -234.369 Base-Backbone interact. energy: -0.594 local terms energy: -254.155436 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -70.791 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: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -764.655709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.655709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.655709 (E_RNA) where: Base-Base interactions energy: -544.764 where: short stacking energy: -211.522 Base-Backbone interact. energy: -1.025 local terms energy: -218.867071 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -769.294158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.294158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.294158 (E_RNA) where: Base-Base interactions energy: -534.221 where: short stacking energy: -212.530 Base-Backbone interact. energy: 0.973 local terms energy: -236.046039 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -64.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -735.785548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.785548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.785548 (E_RNA) where: Base-Base interactions energy: -499.388 where: short stacking energy: -202.879 Base-Backbone interact. energy: -0.288 local terms energy: -236.109942 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -67.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -710.375759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.375759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.375759 (E_RNA) where: Base-Base interactions energy: -481.767 where: short stacking energy: -204.594 Base-Backbone interact. energy: -2.212 local terms energy: -226.396643 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -56.171 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: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -617.048727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.048727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.048727 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -166.792 Base-Backbone interact. energy: -2.853 local terms energy: -197.088033 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -561.767115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.767115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.767115 (E_RNA) where: Base-Base interactions energy: -368.309 where: short stacking energy: -153.116 Base-Backbone interact. energy: 0.418 local terms energy: -193.876427 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -39.868 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: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -562.685109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.685109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.685109 (E_RNA) where: Base-Base interactions energy: -369.322 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.015 local terms energy: -193.348858 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -316.361342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.361342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.361342 (E_RNA) where: Base-Base interactions energy: -195.615 where: short stacking energy: -95.952 Base-Backbone interact. energy: 1.240 local terms energy: -121.986006 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -5.746 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: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -197.070721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.070721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.070721 (E_RNA) where: Base-Base interactions energy: -54.480 where: short stacking energy: -43.097 Base-Backbone interact. energy: -1.188 local terms energy: -141.402810 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: 7.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -843.563783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.563783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.563783 (E_RNA) where: Base-Base interactions energy: -585.352 where: short stacking energy: -239.178 Base-Backbone interact. energy: -1.946 local terms energy: -256.265473 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -71.343 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: 340 Temperature: 0.950000 Total energy: -756.410541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.410541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.410541 (E_RNA) where: Base-Base interactions energy: -539.755 where: short stacking energy: -219.923 Base-Backbone interact. energy: 5.276 local terms energy: -221.931847 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -793.088942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.088942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.088942 (E_RNA) where: Base-Base interactions energy: -553.960 where: short stacking energy: -214.619 Base-Backbone interact. energy: -1.930 local terms energy: -237.198969 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -65.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -720.159839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.159839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.159839 (E_RNA) where: Base-Base interactions energy: -498.474 where: short stacking energy: -205.859 Base-Backbone interact. energy: -0.369 local terms energy: -221.317060 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -678.851640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.851640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.851640 (E_RNA) where: Base-Base interactions energy: -471.575 where: short stacking energy: -183.091 Base-Backbone interact. energy: 1.272 local terms energy: -208.548406 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -48.136 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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -667.173306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.173306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.173306 (E_RNA) where: Base-Base interactions energy: -448.858 where: short stacking energy: -198.823 Base-Backbone interact. energy: -2.265 local terms energy: -216.050879 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -54.401 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: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -559.948847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.948847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.948847 (E_RNA) where: Base-Base interactions energy: -377.223 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.490 local terms energy: -182.234891 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -35.399 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: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -538.778852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.778852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.778852 (E_RNA) where: Base-Base interactions energy: -352.316 where: short stacking energy: -146.533 Base-Backbone interact. energy: -1.281 local terms energy: -185.181329 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -38.549 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: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -293.290991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.290991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.290991 (E_RNA) where: Base-Base interactions energy: -167.826 where: short stacking energy: -87.138 Base-Backbone interact. energy: 1.550 local terms energy: -127.014601 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -25.576 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: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -231.586736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.586736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.586736 (E_RNA) where: Base-Base interactions energy: -122.381 where: short stacking energy: -57.977 Base-Backbone interact. energy: -0.371 local terms energy: -108.834482 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: 5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -839.974614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.974614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.974614 (E_RNA) where: Base-Base interactions energy: -582.891 where: short stacking energy: -234.618 Base-Backbone interact. energy: -0.183 local terms energy: -256.900657 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -68.084 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: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -775.797427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.797427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.797427 (E_RNA) where: Base-Base interactions energy: -542.108 where: short stacking energy: -209.761 Base-Backbone interact. energy: -1.252 local terms energy: -232.437423 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -64.873 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: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -756.881099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.881099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.881099 (E_RNA) where: Base-Base interactions energy: -539.684 where: short stacking energy: -200.992 Base-Backbone interact. energy: 0.472 local terms energy: -217.669220 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -51.159 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: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -731.001458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.001458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.001458 (E_RNA) where: Base-Base interactions energy: -510.127 where: short stacking energy: -208.220 Base-Backbone interact. energy: -0.349 local terms energy: -220.525516 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -65.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -707.885097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.885097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.885097 (E_RNA) where: Base-Base interactions energy: -488.075 where: short stacking energy: -211.854 Base-Backbone interact. energy: 1.105 local terms energy: -220.914400 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -57.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -625.823302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.823302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.823302 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -179.972 Base-Backbone interact. energy: 0.715 local terms energy: -195.572147 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -53.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -562.427027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.427027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.427027 (E_RNA) where: Base-Base interactions energy: -372.013 where: short stacking energy: -173.450 Base-Backbone interact. energy: -1.003 local terms energy: -189.411526 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -41.012 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: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -535.620402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.620402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.620402 (E_RNA) where: Base-Base interactions energy: -352.589 where: short stacking energy: -147.265 Base-Backbone interact. energy: -0.938 local terms energy: -182.093778 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -291.932281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.932281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.932281 (E_RNA) where: Base-Base interactions energy: -152.771 where: short stacking energy: -70.500 Base-Backbone interact. energy: 0.212 local terms energy: -139.373914 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -0.408 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: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -188.125285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.125285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.125285 (E_RNA) where: Base-Base interactions energy: -75.706 where: short stacking energy: -62.162 Base-Backbone interact. energy: 1.330 local terms energy: -113.748821 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -12.698 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: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -822.985520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.985520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.985520 (E_RNA) where: Base-Base interactions energy: -577.880 where: short stacking energy: -236.755 Base-Backbone interact. energy: -0.735 local terms energy: -244.370068 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -71.333 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -783.830384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.830384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.830384 (E_RNA) where: Base-Base interactions energy: -551.510 where: short stacking energy: -224.625 Base-Backbone interact. energy: -0.219 local terms energy: -232.100765 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -71.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -755.897827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.897827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.897827 (E_RNA) where: Base-Base interactions energy: -539.900 where: short stacking energy: -211.091 Base-Backbone interact. energy: 1.386 local terms energy: -217.383486 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -50.501 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: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -745.598707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.598707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.598707 (E_RNA) where: Base-Base interactions energy: -514.533 where: short stacking energy: -218.608 Base-Backbone interact. energy: -1.157 local terms energy: -229.908912 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -61.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -717.828570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.828570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.828570 (E_RNA) where: Base-Base interactions energy: -497.337 where: short stacking energy: -196.560 Base-Backbone interact. energy: -0.266 local terms energy: -220.225786 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -60.175 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: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -626.500129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.500129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.500129 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -176.535 Base-Backbone interact. energy: -0.693 local terms energy: -203.980293 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -537.133218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.133218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.133218 (E_RNA) where: Base-Base interactions energy: -365.421 where: short stacking energy: -139.621 Base-Backbone interact. energy: -0.434 local terms energy: -171.278134 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -571.045605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.045605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.045605 (E_RNA) where: Base-Base interactions energy: -379.032 where: short stacking energy: -170.263 Base-Backbone interact. energy: 0.083 local terms energy: -192.096679 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -298.063010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.063010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.063010 (E_RNA) where: Base-Base interactions energy: -158.465 where: short stacking energy: -64.645 Base-Backbone interact. energy: -0.121 local terms energy: -139.476861 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: 1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -209.169921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.169921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.169921 (E_RNA) where: Base-Base interactions energy: -77.694 where: short stacking energy: -59.197 Base-Backbone interact. energy: -0.333 local terms energy: -131.142394 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -3.194 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: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -823.451997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.451997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.451997 (E_RNA) where: Base-Base interactions energy: -576.617 where: short stacking energy: -220.538 Base-Backbone interact. energy: -1.801 local terms energy: -245.033321 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -64.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -776.717294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.717294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.717294 (E_RNA) where: Base-Base interactions energy: -552.216 where: short stacking energy: -218.976 Base-Backbone interact. energy: -1.104 local terms energy: -223.396966 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -64.329 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: 343 Temperature: 1.000000 Total energy: -760.147432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.147432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.147432 (E_RNA) where: Base-Base interactions energy: -524.246 where: short stacking energy: -206.803 Base-Backbone interact. energy: -0.323 local terms energy: -235.578456 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -732.094235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.094235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.094235 (E_RNA) where: Base-Base interactions energy: -498.954 where: short stacking energy: -223.726 Base-Backbone interact. energy: -0.938 local terms energy: -232.202380 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -56.718 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: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -707.195075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.195075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.195075 (E_RNA) where: Base-Base interactions energy: -481.673 where: short stacking energy: -198.228 Base-Backbone interact. energy: -0.189 local terms energy: -225.333255 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -61.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -618.581552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.581552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.581552 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -170.790 Base-Backbone interact. energy: 1.625 local terms energy: -188.976093 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -568.251359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.251359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.251359 (E_RNA) where: Base-Base interactions energy: -381.133 where: short stacking energy: -157.549 Base-Backbone interact. energy: -1.005 local terms energy: -186.113067 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -41.706 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: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -565.381141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.381141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.381141 (E_RNA) where: Base-Base interactions energy: -372.677 where: short stacking energy: -159.636 Base-Backbone interact. energy: 0.757 local terms energy: -193.461368 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -281.064624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.064624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.064624 (E_RNA) where: Base-Base interactions energy: -130.211 where: short stacking energy: -77.785 Base-Backbone interact. energy: -1.032 local terms energy: -149.821069 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -4.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -248.795575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.795575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.795575 (E_RNA) where: Base-Base interactions energy: -109.941 where: short stacking energy: -78.304 Base-Backbone interact. energy: 0.685 local terms energy: -139.539730 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -19.572 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: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -824.075012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.075012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.075012 (E_RNA) where: Base-Base interactions energy: -591.222 where: short stacking energy: -227.724 Base-Backbone interact. energy: -0.071 local terms energy: -232.782431 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -62.580 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: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -792.172526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.172526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.172526 (E_RNA) where: Base-Base interactions energy: -552.060 where: short stacking energy: -215.349 Base-Backbone interact. energy: 0.253 local terms energy: -240.365377 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -741.036172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.036172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.036172 (E_RNA) where: Base-Base interactions energy: -509.194 where: short stacking energy: -219.680 Base-Backbone interact. energy: -0.285 local terms energy: -231.556233 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -69.044 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: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -743.827213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.827213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.827213 (E_RNA) where: Base-Base interactions energy: -530.384 where: short stacking energy: -194.707 Base-Backbone interact. energy: -3.646 local terms energy: -209.796986 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -717.456685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.456685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.456685 (E_RNA) where: Base-Base interactions energy: -500.475 where: short stacking energy: -212.837 Base-Backbone interact. energy: -0.660 local terms energy: -216.321798 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -64.986 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: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -609.295590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.295590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.295590 (E_RNA) where: Base-Base interactions energy: -410.612 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.906 local terms energy: -197.777931 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -41.013 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: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -623.922451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.922451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.922451 (E_RNA) where: Base-Base interactions energy: -419.899 where: short stacking energy: -177.363 Base-Backbone interact. energy: -0.510 local terms energy: -203.514312 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -524.126029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.126029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.126029 (E_RNA) where: Base-Base interactions energy: -351.285 where: short stacking energy: -152.971 Base-Backbone interact. energy: -1.127 local terms energy: -171.713598 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -36.017 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: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -293.620458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.620458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.620458 (E_RNA) where: Base-Base interactions energy: -150.290 where: short stacking energy: -86.075 Base-Backbone interact. energy: -1.969 local terms energy: -141.361730 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -16.149 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: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -193.027587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.027587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.027587 (E_RNA) where: Base-Base interactions energy: -80.041 where: short stacking energy: -50.925 Base-Backbone interact. energy: -0.854 local terms energy: -112.131713 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: 8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -817.363640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.363640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.363640 (E_RNA) where: Base-Base interactions energy: -571.236 where: short stacking energy: -221.917 Base-Backbone interact. energy: -0.668 local terms energy: -245.459165 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -61.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -796.721187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.721187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.721187 (E_RNA) where: Base-Base interactions energy: -558.320 where: short stacking energy: -219.570 Base-Backbone interact. energy: -1.061 local terms energy: -237.340882 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -68.860 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -739.759883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.759883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.759883 (E_RNA) where: Base-Base interactions energy: -499.556 where: short stacking energy: -207.947 Base-Backbone interact. energy: -0.971 local terms energy: -239.233052 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -67.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -749.433440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.433440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.433440 (E_RNA) where: Base-Base interactions energy: -526.550 where: short stacking energy: -193.332 Base-Backbone interact. energy: -1.289 local terms energy: -221.594330 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -56.378 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: 345 Temperature: 1.100000 Total energy: -712.587990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.587990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.587990 (E_RNA) where: Base-Base interactions energy: -475.881 where: short stacking energy: -203.815 Base-Backbone interact. energy: -0.047 local terms energy: -236.660643 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -68.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -634.061613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.061613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.061613 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -181.027 Base-Backbone interact. energy: 0.933 local terms energy: -213.001102 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -586.850081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.850081 (E_RNA) where: Base-Base interactions energy: -406.983 where: short stacking energy: -152.280 Base-Backbone interact. energy: -1.721 local terms energy: -178.146239 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -530.305902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.305902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.305902 (E_RNA) where: Base-Base interactions energy: -341.124 where: short stacking energy: -125.043 Base-Backbone interact. energy: -0.350 local terms energy: -188.831534 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -333.442134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.442134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.442134 (E_RNA) where: Base-Base interactions energy: -186.897 where: short stacking energy: -91.043 Base-Backbone interact. energy: -1.198 local terms energy: -145.347354 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -11.148 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: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -196.370236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.370236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.370236 (E_RNA) where: Base-Base interactions energy: -66.534 where: short stacking energy: -61.771 Base-Backbone interact. energy: -0.790 local terms energy: -129.046916 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -812.082757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.082757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.082757 (E_RNA) where: Base-Base interactions energy: -560.671 where: short stacking energy: -229.032 Base-Backbone interact. energy: -0.625 local terms energy: -250.786650 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -804.037406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.037406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.037406 (E_RNA) where: Base-Base interactions energy: -572.639 where: short stacking energy: -229.769 Base-Backbone interact. energy: 0.145 local terms energy: -231.543361 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -61.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -762.966919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.966919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.966919 (E_RNA) where: Base-Base interactions energy: -540.820 where: short stacking energy: -204.414 Base-Backbone interact. energy: -1.591 local terms energy: -220.555540 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -52.921 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: 346 Temperature: 1.050000 Total energy: -724.762038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.762038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.762038 (E_RNA) where: Base-Base interactions energy: -494.539 where: short stacking energy: -203.572 Base-Backbone interact. energy: -0.812 local terms energy: -229.410937 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -695.276329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.276329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.276329 (E_RNA) where: Base-Base interactions energy: -465.747 where: short stacking energy: -203.315 Base-Backbone interact. energy: -0.917 local terms energy: -228.612189 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -61.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -623.846849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.846849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.846849 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -201.976 Base-Backbone interact. energy: -0.758 local terms energy: -202.747069 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -61.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -569.079264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.079264 (E_RNA) where: Base-Base interactions energy: -392.729 where: short stacking energy: -145.035 Base-Backbone interact. energy: -1.314 local terms energy: -175.035739 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -523.647817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.647817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.647817 (E_RNA) where: Base-Base interactions energy: -334.850 where: short stacking energy: -149.684 Base-Backbone interact. energy: -0.405 local terms energy: -188.392303 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -327.829131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.829131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.829131 (E_RNA) where: Base-Base interactions energy: -170.098 where: short stacking energy: -109.427 Base-Backbone interact. energy: -1.724 local terms energy: -156.007480 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -191.462317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.462317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.462317 (E_RNA) where: Base-Base interactions energy: -61.198 where: short stacking energy: -58.572 Base-Backbone interact. energy: -0.956 local terms energy: -129.308124 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -785.774598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.774598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.774598 (E_RNA) where: Base-Base interactions energy: -543.104 where: short stacking energy: -213.206 Base-Backbone interact. energy: 1.182 local terms energy: -243.852932 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -63.362 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: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -768.224583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.224583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.224583 (E_RNA) where: Base-Base interactions energy: -543.033 where: short stacking energy: -214.801 Base-Backbone interact. energy: -2.004 local terms energy: -223.187969 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -54.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -788.245713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.245713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.245713 (E_RNA) where: Base-Base interactions energy: -566.481 where: short stacking energy: -214.449 Base-Backbone interact. energy: -0.577 local terms energy: -221.187826 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -63.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -724.425639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.425639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.425639 (E_RNA) where: Base-Base interactions energy: -485.220 where: short stacking energy: -204.676 Base-Backbone interact. energy: -1.144 local terms energy: -238.061530 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -63.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -694.927421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.927421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.927421 (E_RNA) where: Base-Base interactions energy: -462.284 where: short stacking energy: -202.631 Base-Backbone interact. energy: -0.368 local terms energy: -232.275915 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -61.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -605.367040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.367040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.367040 (E_RNA) where: Base-Base interactions energy: -390.658 where: short stacking energy: -183.804 Base-Backbone interact. energy: 0.638 local terms energy: -215.346912 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -48.152 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: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -561.304179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.304179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.304179 (E_RNA) where: Base-Base interactions energy: -375.131 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.955 local terms energy: -185.218050 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -492.739900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.739900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.739900 (E_RNA) where: Base-Base interactions energy: -330.458 where: short stacking energy: -123.211 Base-Backbone interact. energy: -0.537 local terms energy: -161.744569 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -18.310 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: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -278.491515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.491515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.491515 (E_RNA) where: Base-Base interactions energy: -138.249 where: short stacking energy: -66.358 Base-Backbone interact. energy: -0.483 local terms energy: -139.759717 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: 1.457 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: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -191.745120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.745120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.745120 (E_RNA) where: Base-Base interactions energy: -57.250 where: short stacking energy: -49.469 Base-Backbone interact. energy: -0.531 local terms energy: -133.964336 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -804.821357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.821357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.821357 (E_RNA) where: Base-Base interactions energy: -573.714 where: short stacking energy: -216.669 Base-Backbone interact. energy: -0.508 local terms energy: -230.599618 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -52.087 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: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -781.942451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.942451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.942451 (E_RNA) where: Base-Base interactions energy: -549.645 where: short stacking energy: -216.238 Base-Backbone interact. energy: -0.874 local terms energy: -231.423071 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -770.774910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.774910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.774910 (E_RNA) where: Base-Base interactions energy: -565.545 where: short stacking energy: -216.646 Base-Backbone interact. energy: 1.409 local terms energy: -206.638657 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -52.294 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: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -714.198237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.198237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.198237 (E_RNA) where: Base-Base interactions energy: -494.078 where: short stacking energy: -207.690 Base-Backbone interact. energy: -0.322 local terms energy: -219.798280 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -63.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -704.099085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.099085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.099085 (E_RNA) where: Base-Base interactions energy: -471.834 where: short stacking energy: -208.574 Base-Backbone interact. energy: -0.487 local terms energy: -231.778926 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -61.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -616.180534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.180534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.180534 (E_RNA) where: Base-Base interactions energy: -384.104 where: short stacking energy: -170.425 Base-Backbone interact. energy: -1.142 local terms energy: -230.934451 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -571.800464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.800464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.800464 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.730 local terms energy: -171.001002 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -481.423617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.423617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.423617 (E_RNA) where: Base-Base interactions energy: -323.133 where: short stacking energy: -133.403 Base-Backbone interact. energy: -0.271 local terms energy: -158.019770 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -318.062137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.062137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.062137 (E_RNA) where: Base-Base interactions energy: -179.130 where: short stacking energy: -73.703 Base-Backbone interact. energy: -0.015 local terms energy: -138.916808 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -23.903 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: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -191.994349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.994349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.994349 (E_RNA) where: Base-Base interactions energy: -69.209 where: short stacking energy: -58.204 Base-Backbone interact. energy: -0.728 local terms energy: -122.057225 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -793.717291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.717291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.717291 (E_RNA) where: Base-Base interactions energy: -565.467 where: short stacking energy: -210.823 Base-Backbone interact. energy: -0.848 local terms energy: -227.401731 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -799.233169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.233169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.233169 (E_RNA) where: Base-Base interactions energy: -574.810 where: short stacking energy: -222.270 Base-Backbone interact. energy: -1.273 local terms energy: -223.150564 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -756.890821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.890821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.890821 (E_RNA) where: Base-Base interactions energy: -537.647 where: short stacking energy: -210.344 Base-Backbone interact. energy: -0.284 local terms energy: -218.959766 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -720.566790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.566790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.566790 (E_RNA) where: Base-Base interactions energy: -486.658 where: short stacking energy: -200.326 Base-Backbone interact. energy: -0.185 local terms energy: -233.724185 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -63.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -717.852626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.852626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.852626 (E_RNA) where: Base-Base interactions energy: -491.276 where: short stacking energy: -200.234 Base-Backbone interact. energy: -0.083 local terms energy: -226.494250 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -56.462 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: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -607.190992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.190992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.190992 (E_RNA) where: Base-Base interactions energy: -397.161 where: short stacking energy: -184.457 Base-Backbone interact. energy: -0.278 local terms energy: -209.751412 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -572.347870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.347870 (E_RNA) where: Base-Base interactions energy: -384.265 where: short stacking energy: -153.686 Base-Backbone interact. energy: -1.129 local terms energy: -186.953149 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -512.669527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.669527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.669527 (E_RNA) where: Base-Base interactions energy: -338.448 where: short stacking energy: -138.753 Base-Backbone interact. energy: -0.344 local terms energy: -173.876841 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -275.567143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.567143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.567143 (E_RNA) where: Base-Base interactions energy: -154.992 where: short stacking energy: -80.890 Base-Backbone interact. energy: 0.130 local terms energy: -120.705815 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -2.874 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: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -206.019689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.019689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.019689 (E_RNA) where: Base-Base interactions energy: -91.869 where: short stacking energy: -67.965 Base-Backbone interact. energy: 6.129 local terms energy: -120.279920 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -11.468 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: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -789.130463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.130463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.130463 (E_RNA) where: Base-Base interactions energy: -563.634 where: short stacking energy: -207.895 Base-Backbone interact. energy: -1.782 local terms energy: -223.713889 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -798.865962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.865962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.865962 (E_RNA) where: Base-Base interactions energy: -561.924 where: short stacking energy: -214.040 Base-Backbone interact. energy: -0.527 local terms energy: -236.414863 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -65.182 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: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -763.216800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.216800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.216800 (E_RNA) where: Base-Base interactions energy: -514.851 where: short stacking energy: -201.477 Base-Backbone interact. energy: -2.523 local terms energy: -245.842850 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -42.557 tors. eta vs tors. theta energy: -64.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -736.138844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.138844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.138844 (E_RNA) where: Base-Base interactions energy: -498.022 where: short stacking energy: -214.419 Base-Backbone interact. energy: -1.721 local terms energy: -236.395776 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -66.405 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: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -714.445731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.445731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.445731 (E_RNA) where: Base-Base interactions energy: -491.559 where: short stacking energy: -197.999 Base-Backbone interact. energy: -0.461 local terms energy: -222.425788 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -59.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -640.961409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.961409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.961409 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -184.455 Base-Backbone interact. energy: 0.138 local terms energy: -221.554092 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -55.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -565.655464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.655464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.655464 (E_RNA) where: Base-Base interactions energy: -385.297 where: short stacking energy: -155.373 Base-Backbone interact. energy: 0.081 local terms energy: -180.439677 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -39.820 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: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -442.982288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.982288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.982288 (E_RNA) where: Base-Base interactions energy: -265.082 where: short stacking energy: -120.915 Base-Backbone interact. energy: -0.921 local terms energy: -176.979113 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -275.762840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.762840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.762840 (E_RNA) where: Base-Base interactions energy: -146.532 where: short stacking energy: -78.159 Base-Backbone interact. energy: 0.640 local terms energy: -129.870695 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -196.932813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.932813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.932813 (E_RNA) where: Base-Base interactions energy: -90.094 where: short stacking energy: -62.685 Base-Backbone interact. energy: 0.407 local terms energy: -107.245343 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: 10.126 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: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -798.782805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.782805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.782805 (E_RNA) where: Base-Base interactions energy: -555.627 where: short stacking energy: -234.197 Base-Backbone interact. energy: 0.067 local terms energy: -243.223274 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -59.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -802.996631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.996631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.996631 (E_RNA) where: Base-Base interactions energy: -575.795 where: short stacking energy: -223.343 Base-Backbone interact. energy: -1.104 local terms energy: -226.098131 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -65.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -770.700687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.700687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.700687 (E_RNA) where: Base-Base interactions energy: -545.178 where: short stacking energy: -215.916 Base-Backbone interact. energy: -1.264 local terms energy: -224.258062 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -734.813681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.813681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.813681 (E_RNA) where: Base-Base interactions energy: -508.749 where: short stacking energy: -215.270 Base-Backbone interact. energy: 1.904 local terms energy: -227.969222 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -703.327714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.327714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.327714 (E_RNA) where: Base-Base interactions energy: -473.027 where: short stacking energy: -204.625 Base-Backbone interact. energy: 1.588 local terms energy: -231.889189 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -65.292 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -581.547958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.547958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.547958 (E_RNA) where: Base-Base interactions energy: -379.876 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.688 local terms energy: -200.984023 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -568.319106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.319106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.319106 (E_RNA) where: Base-Base interactions energy: -373.627 where: short stacking energy: -159.496 Base-Backbone interact. energy: -1.816 local terms energy: -192.876506 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -456.800573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.800573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.800573 (E_RNA) where: Base-Base interactions energy: -290.325 where: short stacking energy: -139.518 Base-Backbone interact. energy: 0.519 local terms energy: -166.994108 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -19.708 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: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -248.119543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.119543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.119543 (E_RNA) where: Base-Base interactions energy: -99.907 where: short stacking energy: -50.988 Base-Backbone interact. energy: -2.758 local terms energy: -145.454830 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: 4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -205.701627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.701627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.701627 (E_RNA) where: Base-Base interactions energy: -73.716 where: short stacking energy: -54.433 Base-Backbone interact. energy: -1.399 local terms energy: -130.586230 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: 6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -823.018284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.018284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.018284 (E_RNA) where: Base-Base interactions energy: -577.674 where: short stacking energy: -236.396 Base-Backbone interact. energy: -0.650 local terms energy: -244.693857 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -70.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -795.867631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.867631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.867631 (E_RNA) where: Base-Base interactions energy: -571.015 where: short stacking energy: -215.380 Base-Backbone interact. energy: 0.871 local terms energy: -225.723454 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -774.978968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.978968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.978968 (E_RNA) where: Base-Base interactions energy: -540.277 where: short stacking energy: -213.063 Base-Backbone interact. energy: 1.478 local terms energy: -236.180270 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -66.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -734.883296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.883296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.883296 (E_RNA) where: Base-Base interactions energy: -507.298 where: short stacking energy: -209.159 Base-Backbone interact. energy: -0.739 local terms energy: -226.845774 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -724.153300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.153300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.153300 (E_RNA) where: Base-Base interactions energy: -486.150 where: short stacking energy: -223.345 Base-Backbone interact. energy: -1.203 local terms energy: -236.799923 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -69.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -616.202055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.202055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.202055 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -176.654 Base-Backbone interact. energy: -0.739 local terms energy: -197.816884 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -593.249280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.249280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.249280 (E_RNA) where: Base-Base interactions energy: -382.583 where: short stacking energy: -180.690 Base-Backbone interact. energy: -0.331 local terms energy: -210.335133 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -417.757662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.757662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.757662 (E_RNA) where: Base-Base interactions energy: -257.968 where: short stacking energy: -103.941 Base-Backbone interact. energy: -1.949 local terms energy: -157.840729 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -221.656905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.656905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.656905 (E_RNA) where: Base-Base interactions energy: -80.188 where: short stacking energy: -71.690 Base-Backbone interact. energy: -0.367 local terms energy: -141.101689 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -200.612712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.612712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.612712 (E_RNA) where: Base-Base interactions energy: -61.830 where: short stacking energy: -61.830 Base-Backbone interact. energy: 0.698 local terms energy: -139.481166 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -12.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -827.827442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.827442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.827442 (E_RNA) where: Base-Base interactions energy: -574.969 where: short stacking energy: -224.411 Base-Backbone interact. energy: -1.264 local terms energy: -251.594314 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -71.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -783.597109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.597109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.597109 (E_RNA) where: Base-Base interactions energy: -559.073 where: short stacking energy: -203.861 Base-Backbone interact. energy: -0.587 local terms energy: -223.937132 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -52.758 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: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -779.800478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.800478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.800478 (E_RNA) where: Base-Base interactions energy: -541.433 where: short stacking energy: -214.375 Base-Backbone interact. energy: 0.798 local terms energy: -239.164643 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -63.780 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: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -701.579601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.579601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.579601 (E_RNA) where: Base-Base interactions energy: -466.553 where: short stacking energy: -201.979 Base-Backbone interact. energy: -2.082 local terms energy: -232.944929 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -69.801 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: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -695.572992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.572992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.572992 (E_RNA) where: Base-Base interactions energy: -474.286 where: short stacking energy: -199.400 Base-Backbone interact. energy: -0.557 local terms energy: -220.730047 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -627.322371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.322371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.322371 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -179.660 Base-Backbone interact. energy: -0.466 local terms energy: -183.359128 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -557.717083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.717083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.717083 (E_RNA) where: Base-Base interactions energy: -373.459 where: short stacking energy: -154.781 Base-Backbone interact. energy: -1.249 local terms energy: -183.009544 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -356.745023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.745023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.745023 (E_RNA) where: Base-Base interactions energy: -202.694 where: short stacking energy: -86.211 Base-Backbone interact. energy: -0.907 local terms energy: -153.144496 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -217.844009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.844009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.844009 (E_RNA) where: Base-Base interactions energy: -75.381 where: short stacking energy: -61.080 Base-Backbone interact. energy: 1.474 local terms energy: -143.936747 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -191.458625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.458625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.458625 (E_RNA) where: Base-Base interactions energy: -70.390 where: short stacking energy: -61.238 Base-Backbone interact. energy: 3.985 local terms energy: -125.053386 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -817.074098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.074098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.074098 (E_RNA) where: Base-Base interactions energy: -567.356 where: short stacking energy: -232.821 Base-Backbone interact. energy: 1.925 local terms energy: -251.643364 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -777.629496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.629496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.629496 (E_RNA) where: Base-Base interactions energy: -560.137 where: short stacking energy: -213.803 Base-Backbone interact. energy: -0.962 local terms energy: -216.530565 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -761.464072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.464072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.464072 (E_RNA) where: Base-Base interactions energy: -535.466 where: short stacking energy: -214.314 Base-Backbone interact. energy: 0.299 local terms energy: -226.296733 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -57.723 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -725.731586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.731586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.731586 (E_RNA) where: Base-Base interactions energy: -491.342 where: short stacking energy: -210.229 Base-Backbone interact. energy: -0.460 local terms energy: -233.929138 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -65.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -692.815842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.815842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.815842 (E_RNA) where: Base-Base interactions energy: -474.441 where: short stacking energy: -205.842 Base-Backbone interact. energy: -0.234 local terms energy: -218.140087 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -52.485 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: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -579.428497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.428497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.428497 (E_RNA) where: Base-Base interactions energy: -396.970 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.766 local terms energy: -181.692827 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -41.840 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: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -560.136719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.136719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.136719 (E_RNA) where: Base-Base interactions energy: -364.849 where: short stacking energy: -171.328 Base-Backbone interact. energy: 1.427 local terms energy: -196.714761 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -370.256731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.256731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.256731 (E_RNA) where: Base-Base interactions energy: -220.116 where: short stacking energy: -86.471 Base-Backbone interact. energy: -1.008 local terms energy: -149.132807 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -18.540 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: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -214.757256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.757256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.757256 (E_RNA) where: Base-Base interactions energy: -104.321 where: short stacking energy: -63.824 Base-Backbone interact. energy: 0.950 local terms energy: -111.386792 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: 7.083 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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -200.350202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.350202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.350202 (E_RNA) where: Base-Base interactions energy: -72.538 where: short stacking energy: -68.179 Base-Backbone interact. energy: 0.396 local terms energy: -128.207630 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: 1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -829.081438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.081438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.081438 (E_RNA) where: Base-Base interactions energy: -572.675 where: short stacking energy: -236.546 Base-Backbone interact. energy: -0.284 local terms energy: -256.122422 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -69.935 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: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -796.499828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.499828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.499828 (E_RNA) where: Base-Base interactions energy: -572.974 where: short stacking energy: -226.079 Base-Backbone interact. energy: -1.804 local terms energy: -221.721251 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -59.768 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: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -790.578679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.578679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.578679 (E_RNA) where: Base-Base interactions energy: -547.151 where: short stacking energy: -223.069 Base-Backbone interact. energy: -1.301 local terms energy: -242.126938 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -68.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -712.001756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.001756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.001756 (E_RNA) where: Base-Base interactions energy: -478.101 where: short stacking energy: -206.963 Base-Backbone interact. energy: 0.363 local terms energy: -234.263707 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -61.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -706.725274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.725274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.725274 (E_RNA) where: Base-Base interactions energy: -494.594 where: short stacking energy: -208.139 Base-Backbone interact. energy: -0.676 local terms energy: -211.455068 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -65.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -592.160352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.160352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160352 (E_RNA) where: Base-Base interactions energy: -385.983 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.564 local terms energy: -205.612999 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -43.837 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: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -555.135813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.135813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.135813 (E_RNA) where: Base-Base interactions energy: -370.342 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.489 local terms energy: -184.304572 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -411.334356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.334356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.334356 (E_RNA) where: Base-Base interactions energy: -276.941 where: short stacking energy: -96.445 Base-Backbone interact. energy: -3.278 local terms energy: -131.115531 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -23.584 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -206.754141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.754141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.754141 (E_RNA) where: Base-Base interactions energy: -80.629 where: short stacking energy: -53.316 Base-Backbone interact. energy: 0.041 local terms energy: -126.165872 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: 2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -184.636797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.636797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.636797 (E_RNA) where: Base-Base interactions energy: -51.842 where: short stacking energy: -41.239 Base-Backbone interact. energy: -0.930 local terms energy: -131.865317 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -809.546245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.546245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.546245 (E_RNA) where: Base-Base interactions energy: -563.136 where: short stacking energy: -231.943 Base-Backbone interact. energy: -0.154 local terms energy: -246.256304 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -64.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -774.955870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.955870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.955870 (E_RNA) where: Base-Base interactions energy: -552.778 where: short stacking energy: -204.861 Base-Backbone interact. energy: 0.143 local terms energy: -222.321135 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -793.813411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.813411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.813411 (E_RNA) where: Base-Base interactions energy: -557.847 where: short stacking energy: -218.944 Base-Backbone interact. energy: -1.727 local terms energy: -234.239182 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -63.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -717.892044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.892044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.892044 (E_RNA) where: Base-Base interactions energy: -502.706 where: short stacking energy: -210.171 Base-Backbone interact. energy: -0.515 local terms energy: -214.671583 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -697.016094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.016094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.016094 (E_RNA) where: Base-Base interactions energy: -477.483 where: short stacking energy: -193.001 Base-Backbone interact. energy: -0.487 local terms energy: -219.046061 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -56.093 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: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -615.563944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.563944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.563944 (E_RNA) where: Base-Base interactions energy: -421.122 where: short stacking energy: -183.323 Base-Backbone interact. energy: -1.536 local terms energy: -192.905560 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -47.747 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: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -596.427902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.427902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.427902 (E_RNA) where: Base-Base interactions energy: -411.631 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.786 local terms energy: -184.010567 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -418.799300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.799300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.799300 (E_RNA) where: Base-Base interactions energy: -257.580 where: short stacking energy: -108.739 Base-Backbone interact. energy: -1.325 local terms energy: -159.893845 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -198.537941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.537941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.537941 (E_RNA) where: Base-Base interactions energy: -76.223 where: short stacking energy: -57.059 Base-Backbone interact. energy: 2.221 local terms energy: -124.536504 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -21.076 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: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -187.434899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.434899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.434899 (E_RNA) where: Base-Base interactions energy: -52.638 where: short stacking energy: -44.127 Base-Backbone interact. energy: -0.540 local terms energy: -134.256819 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: 5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -810.518908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.518908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.518908 (E_RNA) where: Base-Base interactions energy: -569.707 where: short stacking energy: -228.600 Base-Backbone interact. energy: -1.205 local terms energy: -239.606867 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -65.255 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: 357 Temperature: 0.950000 Total energy: -806.952503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.952503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.952503 (E_RNA) where: Base-Base interactions energy: -552.952 where: short stacking energy: -230.250 Base-Backbone interact. energy: -0.960 local terms energy: -253.040396 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -70.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -787.957570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.957570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.957570 (E_RNA) where: Base-Base interactions energy: -560.275 where: short stacking energy: -213.566 Base-Backbone interact. energy: -1.743 local terms energy: -225.939675 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -53.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -745.654214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.654214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.654214 (E_RNA) where: Base-Base interactions energy: -511.875 where: short stacking energy: -214.775 Base-Backbone interact. energy: -2.243 local terms energy: -231.536594 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -70.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -718.990436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.990436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.990436 (E_RNA) where: Base-Base interactions energy: -481.622 where: short stacking energy: -205.652 Base-Backbone interact. energy: -1.720 local terms energy: -235.649075 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -62.860 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: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -623.000244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.000244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.000244 (E_RNA) where: Base-Base interactions energy: -434.408 where: short stacking energy: -169.230 Base-Backbone interact. energy: 1.666 local terms energy: -190.258728 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -599.620420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.620420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.620420 (E_RNA) where: Base-Base interactions energy: -386.566 where: short stacking energy: -191.739 Base-Backbone interact. energy: -0.674 local terms energy: -212.380534 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -57.648 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: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -400.683953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.683953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.683953 (E_RNA) where: Base-Base interactions energy: -239.634 where: short stacking energy: -104.270 Base-Backbone interact. energy: -1.383 local terms energy: -159.666938 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -12.988 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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -208.144209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.144209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.144209 (E_RNA) where: Base-Base interactions energy: -65.765 where: short stacking energy: -57.888 Base-Backbone interact. energy: -1.699 local terms energy: -140.680249 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -187.160333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.160333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.160333 (E_RNA) where: Base-Base interactions energy: -67.219 where: short stacking energy: -42.780 Base-Backbone interact. energy: -1.018 local terms energy: -118.923412 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: 1.412 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: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -821.763964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.763964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.763964 (E_RNA) where: Base-Base interactions energy: -577.644 where: short stacking energy: -231.926 Base-Backbone interact. energy: -0.398 local terms energy: -243.721999 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -67.686 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: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -819.597911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.597911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.597911 (E_RNA) where: Base-Base interactions energy: -577.725 where: short stacking energy: -237.543 Base-Backbone interact. energy: 0.178 local terms energy: -242.050441 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -72.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -763.195730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.195730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.195730 (E_RNA) where: Base-Base interactions energy: -538.775 where: short stacking energy: -204.847 Base-Backbone interact. energy: -1.829 local terms energy: -222.591849 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -51.043 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: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -749.352038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.352038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.352038 (E_RNA) where: Base-Base interactions energy: -521.842 where: short stacking energy: -230.284 Base-Backbone interact. energy: -1.700 local terms energy: -225.810384 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -73.926 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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -727.575054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.575054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.575054 (E_RNA) where: Base-Base interactions energy: -497.829 where: short stacking energy: -208.039 Base-Backbone interact. energy: -0.579 local terms energy: -229.166957 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -70.644 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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -630.379293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.379293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.379293 (E_RNA) where: Base-Base interactions energy: -433.133 where: short stacking energy: -175.453 Base-Backbone interact. energy: -1.502 local terms energy: -195.744131 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -589.719270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.719270 (E_RNA) where: Base-Base interactions energy: -379.429 where: short stacking energy: -174.011 Base-Backbone interact. energy: -0.884 local terms energy: -209.406627 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -387.773881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.773881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.773881 (E_RNA) where: Base-Base interactions energy: -243.953 where: short stacking energy: -111.303 Base-Backbone interact. energy: 3.129 local terms energy: -146.949883 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -234.113457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.113457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.113457 (E_RNA) where: Base-Base interactions energy: -76.614 where: short stacking energy: -73.244 Base-Backbone interact. energy: -0.335 local terms energy: -157.164288 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -208.604968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.604968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.604968 (E_RNA) where: Base-Base interactions energy: -71.392 where: short stacking energy: -60.182 Base-Backbone interact. energy: -0.578 local terms energy: -136.634591 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -823.698763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.698763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.698763 (E_RNA) where: Base-Base interactions energy: -562.513 where: short stacking energy: -214.051 Base-Backbone interact. energy: -1.122 local terms energy: -260.063917 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -71.670 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -780.732295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.732295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.732295 (E_RNA) where: Base-Base interactions energy: -556.832 where: short stacking energy: -212.372 Base-Backbone interact. energy: -1.907 local terms energy: -221.993493 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -54.944 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: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -781.723596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.723596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.723596 (E_RNA) where: Base-Base interactions energy: -536.713 where: short stacking energy: -214.932 Base-Backbone interact. energy: -0.710 local terms energy: -244.301458 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -64.723 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: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -756.840039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.840039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.840039 (E_RNA) where: Base-Base interactions energy: -517.903 where: short stacking energy: -231.167 Base-Backbone interact. energy: 3.195 local terms energy: -242.132771 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -72.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -682.898446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.898446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.898446 (E_RNA) where: Base-Base interactions energy: -472.453 where: short stacking energy: -188.840 Base-Backbone interact. energy: 0.626 local terms energy: -211.071942 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -584.704928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.704928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.704928 (E_RNA) where: Base-Base interactions energy: -369.983 where: short stacking energy: -157.514 Base-Backbone interact. energy: -1.583 local terms energy: -213.138252 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -44.584 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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -629.911329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.911329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.911329 (E_RNA) where: Base-Base interactions energy: -426.353 where: short stacking energy: -170.123 Base-Backbone interact. energy: 0.966 local terms energy: -204.524606 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -406.499728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.499728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.499728 (E_RNA) where: Base-Base interactions energy: -261.036 where: short stacking energy: -113.861 Base-Backbone interact. energy: 0.764 local terms energy: -146.227142 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -229.046730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.046730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.046730 (E_RNA) where: Base-Base interactions energy: -89.390 where: short stacking energy: -62.056 Base-Backbone interact. energy: -0.393 local terms energy: -139.263514 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: 2.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -207.452847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.452847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.452847 (E_RNA) where: Base-Base interactions energy: -90.922 where: short stacking energy: -63.571 Base-Backbone interact. energy: -2.411 local terms energy: -114.119167 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: 6.052 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: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -813.732071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.732071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.732071 (E_RNA) where: Base-Base interactions energy: -559.545 where: short stacking energy: -235.485 Base-Backbone interact. energy: -1.354 local terms energy: -252.832473 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -72.618 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: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -787.858711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.858711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.858711 (E_RNA) where: Base-Base interactions energy: -550.020 where: short stacking energy: -210.588 Base-Backbone interact. energy: -0.521 local terms energy: -237.317406 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -54.241 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: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -776.617072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.617072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.617072 (E_RNA) where: Base-Base interactions energy: -547.822 where: short stacking energy: -213.209 Base-Backbone interact. energy: -0.750 local terms energy: -228.045276 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -54.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -772.824366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.824366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.824366 (E_RNA) where: Base-Base interactions energy: -524.857 where: short stacking energy: -237.150 Base-Backbone interact. energy: -0.302 local terms energy: -247.666050 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -77.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -703.970042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.970042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.970042 (E_RNA) where: Base-Base interactions energy: -480.625 where: short stacking energy: -194.291 Base-Backbone interact. energy: -0.330 local terms energy: -223.014945 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -614.238712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.238712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.238712 (E_RNA) where: Base-Base interactions energy: -409.828 where: short stacking energy: -177.946 Base-Backbone interact. energy: -0.765 local terms energy: -203.645951 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -52.509 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: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -569.018154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.018154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.018154 (E_RNA) where: Base-Base interactions energy: -380.160 where: short stacking energy: -142.467 Base-Backbone interact. energy: -2.372 local terms energy: -186.485978 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -416.482283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.482283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.482283 (E_RNA) where: Base-Base interactions energy: -256.277 where: short stacking energy: -120.813 Base-Backbone interact. energy: -1.726 local terms energy: -158.479295 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -209.480004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.480004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.480004 (E_RNA) where: Base-Base interactions energy: -80.350 where: short stacking energy: -71.427 Base-Backbone interact. energy: 1.663 local terms energy: -130.792519 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: 5.136 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: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -183.339696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.339696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.339696 (E_RNA) where: Base-Base interactions energy: -58.087 where: short stacking energy: -50.644 Base-Backbone interact. energy: 2.095 local terms energy: -127.347704 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: 8.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -820.774763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.774763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.774763 (E_RNA) where: Base-Base interactions energy: -571.404 where: short stacking energy: -225.280 Base-Backbone interact. energy: -1.020 local terms energy: -248.351146 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -66.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -775.777410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.777410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.777410 (E_RNA) where: Base-Base interactions energy: -526.168 where: short stacking energy: -211.521 Base-Backbone interact. energy: -1.035 local terms energy: -248.573576 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -62.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -765.357601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.357601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.357601 (E_RNA) where: Base-Base interactions energy: -532.122 where: short stacking energy: -221.449 Base-Backbone interact. energy: -0.151 local terms energy: -233.084561 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -70.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -754.358225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.358225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.358225 (E_RNA) where: Base-Base interactions energy: -508.338 where: short stacking energy: -231.321 Base-Backbone interact. energy: 0.472 local terms energy: -246.491573 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -70.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -721.217294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.217294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.217294 (E_RNA) where: Base-Base interactions energy: -516.528 where: short stacking energy: -212.490 Base-Backbone interact. energy: -1.293 local terms energy: -203.396105 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -58.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -618.068658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.068658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.068658 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -178.223 Base-Backbone interact. energy: 1.708 local terms energy: -200.127195 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -618.972312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.972312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.972312 (E_RNA) where: Base-Base interactions energy: -424.716 where: short stacking energy: -169.633 Base-Backbone interact. energy: 0.217 local terms energy: -194.473045 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -419.791980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.791980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.791980 (E_RNA) where: Base-Base interactions energy: -254.091 where: short stacking energy: -116.350 Base-Backbone interact. energy: -0.437 local terms energy: -165.264126 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -24.175 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: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -196.889246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.889246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.889246 (E_RNA) where: Base-Base interactions energy: -47.343 where: short stacking energy: -40.911 Base-Backbone interact. energy: -1.428 local terms energy: -148.118101 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: 3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -196.770611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.770611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.770611 (E_RNA) where: Base-Base interactions energy: -58.705 where: short stacking energy: -56.196 Base-Backbone interact. energy: -0.910 local terms energy: -137.155939 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -804.713055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.713055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.713055 (E_RNA) where: Base-Base interactions energy: -566.656 where: short stacking energy: -228.801 Base-Backbone interact. energy: -1.180 local terms energy: -236.876786 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -786.000102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.000102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.000102 (E_RNA) where: Base-Base interactions energy: -566.488 where: short stacking energy: -229.163 Base-Backbone interact. energy: -2.631 local terms energy: -216.880730 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -58.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -772.976927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.976927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.976927 (E_RNA) where: Base-Base interactions energy: -513.998 where: short stacking energy: -206.843 Base-Backbone interact. energy: -0.515 local terms energy: -258.463071 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -762.145647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.145647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.145647 (E_RNA) where: Base-Base interactions energy: -532.291 where: short stacking energy: -211.901 Base-Backbone interact. energy: -0.180 local terms energy: -229.674634 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -60.801 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: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -712.647198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.647198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.647198 (E_RNA) where: Base-Base interactions energy: -492.823 where: short stacking energy: -210.650 Base-Backbone interact. energy: -0.972 local terms energy: -218.851652 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -64.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -600.209516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.209516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.209516 (E_RNA) where: Base-Base interactions energy: -410.869 where: short stacking energy: -183.909 Base-Backbone interact. energy: 0.178 local terms energy: -189.517849 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -616.048059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.048059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.048059 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -171.973 Base-Backbone interact. energy: -1.135 local terms energy: -184.138465 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -485.555378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.555378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.555378 (E_RNA) where: Base-Base interactions energy: -315.856 where: short stacking energy: -136.730 Base-Backbone interact. energy: 0.373 local terms energy: -170.072403 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -201.346140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.346140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.346140 (E_RNA) where: Base-Base interactions energy: -64.085 where: short stacking energy: -51.568 Base-Backbone interact. energy: -0.012 local terms energy: -137.249616 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -0.448 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: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -193.098045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.098045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.098045 (E_RNA) where: Base-Base interactions energy: -66.616 where: short stacking energy: -60.118 Base-Backbone interact. energy: -1.295 local terms energy: -125.186641 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: 4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -814.153520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.153520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.153520 (E_RNA) where: Base-Base interactions energy: -564.033 where: short stacking energy: -225.398 Base-Backbone interact. energy: -1.412 local terms energy: -248.708189 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -69.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -801.945770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.945770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.945770 (E_RNA) where: Base-Base interactions energy: -574.210 where: short stacking energy: -223.383 Base-Backbone interact. energy: -1.247 local terms energy: -226.488039 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -742.139009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.139009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.139009 (E_RNA) where: Base-Base interactions energy: -509.653 where: short stacking energy: -222.213 Base-Backbone interact. energy: -0.389 local terms energy: -232.096903 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -74.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -765.391359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.391359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.391359 (E_RNA) where: Base-Base interactions energy: -523.480 where: short stacking energy: -206.704 Base-Backbone interact. energy: -0.086 local terms energy: -241.825891 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -66.731 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -705.270101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.270101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.270101 (E_RNA) where: Base-Base interactions energy: -490.854 where: short stacking energy: -206.651 Base-Backbone interact. energy: -1.163 local terms energy: -213.252752 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -62.365 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: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -589.793385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.793385 (E_RNA) where: Base-Base interactions energy: -375.032 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.649 local terms energy: -214.112422 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -43.645 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: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -620.887751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.887751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.887751 (E_RNA) where: Base-Base interactions energy: -415.916 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.465 local terms energy: -204.506871 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -48.275 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: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -433.440388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.440388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.440388 (E_RNA) where: Base-Base interactions energy: -254.070 where: short stacking energy: -105.101 Base-Backbone interact. energy: -1.005 local terms energy: -178.365497 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -17.136 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: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -199.053635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.053635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.053635 (E_RNA) where: Base-Base interactions energy: -75.603 where: short stacking energy: -53.641 Base-Backbone interact. energy: 0.781 local terms energy: -124.232431 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -12.520 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: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -216.710111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.710111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.710111 (E_RNA) where: Base-Base interactions energy: -101.106 where: short stacking energy: -53.244 Base-Backbone interact. energy: -0.916 local terms energy: -114.687919 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: 7.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -812.682648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.682648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.682648 (E_RNA) where: Base-Base interactions energy: -574.795 where: short stacking energy: -237.991 Base-Backbone interact. energy: 0.920 local terms energy: -238.808505 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -69.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -777.625761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.625761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.625761 (E_RNA) where: Base-Base interactions energy: -559.683 where: short stacking energy: -211.938 Base-Backbone interact. energy: -1.600 local terms energy: -216.342046 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -57.626 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -772.532848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.532848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.532848 (E_RNA) where: Base-Base interactions energy: -531.399 where: short stacking energy: -216.403 Base-Backbone interact. energy: -1.140 local terms energy: -239.993550 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -716.136792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.136792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.136792 (E_RNA) where: Base-Base interactions energy: -491.582 where: short stacking energy: -199.870 Base-Backbone interact. energy: -0.589 local terms energy: -223.965733 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -67.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -695.404597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.404597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.404597 (E_RNA) where: Base-Base interactions energy: -478.896 where: short stacking energy: -206.997 Base-Backbone interact. energy: 0.368 local terms energy: -216.875845 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -53.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -589.107983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.107983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.107983 (E_RNA) where: Base-Base interactions energy: -389.405 where: short stacking energy: -175.924 Base-Backbone interact. energy: 0.767 local terms energy: -200.469801 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -656.586837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.586837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.586837 (E_RNA) where: Base-Base interactions energy: -442.207 where: short stacking energy: -183.532 Base-Backbone interact. energy: -0.558 local terms energy: -213.822288 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -51.112 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: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -485.027807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.027807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.027807 (E_RNA) where: Base-Base interactions energy: -309.685 where: short stacking energy: -129.637 Base-Backbone interact. energy: 1.160 local terms energy: -176.502812 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -214.971864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.971864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.971864 (E_RNA) where: Base-Base interactions energy: -78.580 where: short stacking energy: -54.651 Base-Backbone interact. energy: 0.373 local terms energy: -136.765445 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: 8.888 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: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -189.806498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.806498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.806498 (E_RNA) where: Base-Base interactions energy: -58.242 where: short stacking energy: -57.637 Base-Backbone interact. energy: -0.596 local terms energy: -130.969144 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: 6.424 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: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -816.069854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.069854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.069854 (E_RNA) where: Base-Base interactions energy: -581.281 where: short stacking energy: -229.941 Base-Backbone interact. energy: 2.546 local terms energy: -237.333990 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -68.932 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: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -791.674959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.674959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.674959 (E_RNA) where: Base-Base interactions energy: -565.503 where: short stacking energy: -212.389 Base-Backbone interact. energy: -1.510 local terms energy: -224.661867 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -57.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -764.202983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.202983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.202983 (E_RNA) where: Base-Base interactions energy: -531.874 where: short stacking energy: -219.440 Base-Backbone interact. energy: -1.586 local terms energy: -230.743388 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -750.321387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.321387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.321387 (E_RNA) where: Base-Base interactions energy: -518.744 where: short stacking energy: -224.703 Base-Backbone interact. energy: -0.725 local terms energy: -230.851957 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -75.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -709.307653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.307653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.307653 (E_RNA) where: Base-Base interactions energy: -483.184 where: short stacking energy: -216.174 Base-Backbone interact. energy: 0.080 local terms energy: -226.203512 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -65.252 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: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -679.989911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.989911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.989911 (E_RNA) where: Base-Base interactions energy: -472.852 where: short stacking energy: -197.193 Base-Backbone interact. energy: -0.197 local terms energy: -206.941168 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -50.888 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: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -605.225846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.225846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.225846 (E_RNA) where: Base-Base interactions energy: -403.359 where: short stacking energy: -183.654 Base-Backbone interact. energy: -0.608 local terms energy: -201.258256 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -495.520734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.520734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.520734 (E_RNA) where: Base-Base interactions energy: -321.619 where: short stacking energy: -137.265 Base-Backbone interact. energy: 2.349 local terms energy: -176.250089 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -211.610763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.610763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.610763 (E_RNA) where: Base-Base interactions energy: -73.437 where: short stacking energy: -69.192 Base-Backbone interact. energy: -0.526 local terms energy: -137.647805 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: 2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -193.671412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.671412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.671412 (E_RNA) where: Base-Base interactions energy: -64.195 where: short stacking energy: -60.020 Base-Backbone interact. energy: -0.591 local terms energy: -128.885751 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: 5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -820.224250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.224250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.224250 (E_RNA) where: Base-Base interactions energy: -574.701 where: short stacking energy: -239.108 Base-Backbone interact. energy: 0.538 local terms energy: -246.060763 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -72.271 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: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -782.532594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.532594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.532594 (E_RNA) where: Base-Base interactions energy: -549.007 where: short stacking energy: -202.410 Base-Backbone interact. energy: -1.828 local terms energy: -231.697396 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -55.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -775.959821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.959821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.959821 (E_RNA) where: Base-Base interactions energy: -531.055 where: short stacking energy: -231.282 Base-Backbone interact. energy: -1.477 local terms energy: -243.428165 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -73.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -746.041708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.041708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.041708 (E_RNA) where: Base-Base interactions energy: -533.617 where: short stacking energy: -206.002 Base-Backbone interact. energy: -0.263 local terms energy: -212.161707 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -665.331765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.331765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.331765 (E_RNA) where: Base-Base interactions energy: -466.049 where: short stacking energy: -195.790 Base-Backbone interact. energy: -0.264 local terms energy: -199.018537 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -685.137150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.137150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.137150 (E_RNA) where: Base-Base interactions energy: -474.893 where: short stacking energy: -200.373 Base-Backbone interact. energy: -0.233 local terms energy: -210.010781 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -59.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -583.597497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.597497 (E_RNA) where: Base-Base interactions energy: -389.527 where: short stacking energy: -169.809 Base-Backbone interact. energy: 0.338 local terms energy: -194.407870 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -464.344393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.344393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.344393 (E_RNA) where: Base-Base interactions energy: -307.412 where: short stacking energy: -134.453 Base-Backbone interact. energy: -0.511 local terms energy: -156.422275 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -254.001053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.001053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.001053 (E_RNA) where: Base-Base interactions energy: -120.613 where: short stacking energy: -60.326 Base-Backbone interact. energy: -0.123 local terms energy: -133.264921 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: 2.030 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: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -277.309206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.309206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.309206 (E_RNA) where: Base-Base interactions energy: -137.211 where: short stacking energy: -76.934 Base-Backbone interact. energy: -0.040 local terms energy: -140.058902 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -11.040 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: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -814.860945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.860945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.860945 (E_RNA) where: Base-Base interactions energy: -559.668 where: short stacking energy: -229.249 Base-Backbone interact. energy: -0.506 local terms energy: -254.686606 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -65.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -793.133702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.133702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.133702 (E_RNA) where: Base-Base interactions energy: -544.090 where: short stacking energy: -230.459 Base-Backbone interact. energy: -1.157 local terms energy: -247.887233 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -76.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -756.490856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.490856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.490856 (E_RNA) where: Base-Base interactions energy: -539.128 where: short stacking energy: -202.051 Base-Backbone interact. energy: -0.556 local terms energy: -216.806620 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -52.733 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: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -750.515787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.515787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.515787 (E_RNA) where: Base-Base interactions energy: -528.862 where: short stacking energy: -208.947 Base-Backbone interact. energy: -0.258 local terms energy: -221.395801 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -680.541100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.541100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.541100 (E_RNA) where: Base-Base interactions energy: -477.399 where: short stacking energy: -192.010 Base-Backbone interact. energy: -0.538 local terms energy: -202.604572 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -687.741492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.741492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.741492 (E_RNA) where: Base-Base interactions energy: -470.659 where: short stacking energy: -200.267 Base-Backbone interact. energy: -1.206 local terms energy: -215.876311 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -578.125672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.125672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.125672 (E_RNA) where: Base-Base interactions energy: -374.920 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.112 local terms energy: -203.092948 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -41.324 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: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -464.696420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.696420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.696420 (E_RNA) where: Base-Base interactions energy: -304.257 where: short stacking energy: -136.705 Base-Backbone interact. energy: -2.047 local terms energy: -158.393157 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -272.121417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.121417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.121417 (E_RNA) where: Base-Base interactions energy: -127.942 where: short stacking energy: -70.391 Base-Backbone interact. energy: -1.051 local terms energy: -143.128952 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -249.337716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.337716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.337716 (E_RNA) where: Base-Base interactions energy: -117.498 where: short stacking energy: -82.549 Base-Backbone interact. energy: 0.374 local terms energy: -132.213237 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -801.639054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.639054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.639054 (E_RNA) where: Base-Base interactions energy: -556.928 where: short stacking energy: -228.558 Base-Backbone interact. energy: -0.828 local terms energy: -243.883486 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -71.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -799.217443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.217443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.217443 (E_RNA) where: Base-Base interactions energy: -538.687 where: short stacking energy: -234.944 Base-Backbone interact. energy: -1.375 local terms energy: -259.155185 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -80.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -763.698179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.698179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.698179 (E_RNA) where: Base-Base interactions energy: -531.853 where: short stacking energy: -203.366 Base-Backbone interact. energy: -2.441 local terms energy: -229.404917 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -55.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -717.868379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.868379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.868379 (E_RNA) where: Base-Base interactions energy: -501.492 where: short stacking energy: -201.685 Base-Backbone interact. energy: 4.768 local terms energy: -221.143798 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -52.676 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: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -708.446497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.446497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.446497 (E_RNA) where: Base-Base interactions energy: -487.946 where: short stacking energy: -195.789 Base-Backbone interact. energy: -0.123 local terms energy: -220.377116 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -58.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -663.926391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.926391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.926391 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -190.394 Base-Backbone interact. energy: -0.165 local terms energy: -228.130962 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -55.835 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: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -576.626752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.626752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.626752 (E_RNA) where: Base-Base interactions energy: -384.937 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.742 local terms energy: -190.947343 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -42.253 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: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -479.063236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.063236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.063236 (E_RNA) where: Base-Base interactions energy: -305.006 where: short stacking energy: -141.950 Base-Backbone interact. energy: 0.577 local terms energy: -174.633553 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -213.344185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.344185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.344185 (E_RNA) where: Base-Base interactions energy: -83.313 where: short stacking energy: -75.950 Base-Backbone interact. energy: -0.452 local terms energy: -129.578971 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -1.656 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: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -209.677858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.677858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.677858 (E_RNA) where: Base-Base interactions energy: -86.772 where: short stacking energy: -46.766 Base-Backbone interact. energy: -0.301 local terms energy: -122.605048 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: 8.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -812.607668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.607668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.607668 (E_RNA) where: Base-Base interactions energy: -563.592 where: short stacking energy: -230.345 Base-Backbone interact. energy: -1.155 local terms energy: -247.860573 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -67.361 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: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -790.140509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.140509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.140509 (E_RNA) where: Base-Base interactions energy: -537.145 where: short stacking energy: -240.074 Base-Backbone interact. energy: 0.664 local terms energy: -253.658804 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -77.224 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: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -763.881167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.881167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.881167 (E_RNA) where: Base-Base interactions energy: -537.080 where: short stacking energy: -212.895 Base-Backbone interact. energy: -1.164 local terms energy: -225.636963 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -65.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -738.312066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.312066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.312066 (E_RNA) where: Base-Base interactions energy: -502.185 where: short stacking energy: -216.574 Base-Backbone interact. energy: -0.569 local terms energy: -235.557170 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -70.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -688.372174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.372174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.372174 (E_RNA) where: Base-Base interactions energy: -482.071 where: short stacking energy: -178.108 Base-Backbone interact. energy: -0.199 local terms energy: -206.102070 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -653.969776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.969776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.969776 (E_RNA) where: Base-Base interactions energy: -441.034 where: short stacking energy: -184.730 Base-Backbone interact. energy: -0.617 local terms energy: -212.318584 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -57.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -594.286588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.286588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.286588 (E_RNA) where: Base-Base interactions energy: -407.175 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.255 local terms energy: -186.856492 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -51.543 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: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -469.743712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.743712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.743712 (E_RNA) where: Base-Base interactions energy: -293.401 where: short stacking energy: -132.365 Base-Backbone interact. energy: 0.705 local terms energy: -177.047602 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -217.990401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.990401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.990401 (E_RNA) where: Base-Base interactions energy: -82.422 where: short stacking energy: -70.810 Base-Backbone interact. energy: 0.070 local terms energy: -135.638470 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -1.035 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: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -208.241261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.241261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.241261 (E_RNA) where: Base-Base interactions energy: -101.452 where: short stacking energy: -53.016 Base-Backbone interact. energy: -1.800 local terms energy: -104.989354 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: 9.197 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: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -811.746446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.746446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.746446 (E_RNA) where: Base-Base interactions energy: -559.606 where: short stacking energy: -229.004 Base-Backbone interact. energy: 0.100 local terms energy: -252.240347 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -75.146 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: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -811.578716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.578716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.578716 (E_RNA) where: Base-Base interactions energy: -575.945 where: short stacking energy: -225.604 Base-Backbone interact. energy: -1.636 local terms energy: -233.997897 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -66.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -766.923808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.923808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.923808 (E_RNA) where: Base-Base interactions energy: -529.460 where: short stacking energy: -220.586 Base-Backbone interact. energy: -0.613 local terms energy: -236.851554 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -64.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -748.186014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.186014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.186014 (E_RNA) where: Base-Base interactions energy: -519.425 where: short stacking energy: -219.094 Base-Backbone interact. energy: -0.202 local terms energy: -228.558294 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -57.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -671.094324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.094324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.094324 (E_RNA) where: Base-Base interactions energy: -469.361 where: short stacking energy: -181.735 Base-Backbone interact. energy: 2.990 local terms energy: -204.723942 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -668.998001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.998001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.998001 (E_RNA) where: Base-Base interactions energy: -477.492 where: short stacking energy: -192.249 Base-Backbone interact. energy: -1.642 local terms energy: -189.864191 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -590.483003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.483003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.483003 (E_RNA) where: Base-Base interactions energy: -389.568 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.328 local terms energy: -200.587442 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -465.005704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.005704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.005704 (E_RNA) where: Base-Base interactions energy: -297.119 where: short stacking energy: -123.932 Base-Backbone interact. energy: -0.376 local terms energy: -167.510808 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -289.367152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.367152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.367152 (E_RNA) where: Base-Base interactions energy: -151.722 where: short stacking energy: -75.443 Base-Backbone interact. energy: -2.460 local terms energy: -135.185172 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -205.864753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.864753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.864753 (E_RNA) where: Base-Base interactions energy: -73.002 where: short stacking energy: -58.555 Base-Backbone interact. energy: 2.032 local terms energy: -134.893836 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: 2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -799.322719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.322719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.322719 (E_RNA) where: Base-Base interactions energy: -544.667 where: short stacking energy: -232.748 Base-Backbone interact. energy: -1.939 local terms energy: -252.716910 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -74.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -807.262070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.262070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.262070 (E_RNA) where: Base-Base interactions energy: -551.452 where: short stacking energy: -217.238 Base-Backbone interact. energy: -1.665 local terms energy: -254.145019 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -61.112 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -782.757434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.757434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.757434 (E_RNA) where: Base-Base interactions energy: -542.610 where: short stacking energy: -231.351 Base-Backbone interact. energy: 1.742 local terms energy: -241.889497 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -68.879 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: 371 Temperature: 1.050000 Total energy: -759.046239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.046239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.046239 (E_RNA) where: Base-Base interactions energy: -527.944 where: short stacking energy: -223.712 Base-Backbone interact. energy: -0.556 local terms energy: -230.546382 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -67.210 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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -667.858287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.858287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.858287 (E_RNA) where: Base-Base interactions energy: -465.548 where: short stacking energy: -175.935 Base-Backbone interact. energy: -1.416 local terms energy: -200.894872 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -45.302 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -642.575094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.575094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.575094 (E_RNA) where: Base-Base interactions energy: -456.732 where: short stacking energy: -156.236 Base-Backbone interact. energy: 2.840 local terms energy: -188.682772 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -567.525579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.525579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525579 (E_RNA) where: Base-Base interactions energy: -376.065 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.194 local terms energy: -191.266564 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -491.104239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.104239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.104239 (E_RNA) where: Base-Base interactions energy: -315.226 where: short stacking energy: -135.660 Base-Backbone interact. energy: -2.150 local terms energy: -173.728313 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -287.626712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.626712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.626712 (E_RNA) where: Base-Base interactions energy: -144.516 where: short stacking energy: -86.100 Base-Backbone interact. energy: -0.696 local terms energy: -142.414693 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -8.619 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: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -197.236193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.236193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.236193 (E_RNA) where: Base-Base interactions energy: -56.813 where: short stacking energy: -53.716 Base-Backbone interact. energy: -1.203 local terms energy: -139.220505 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: 5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -808.917878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.917878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.917878 (E_RNA) where: Base-Base interactions energy: -566.874 where: short stacking energy: -232.231 Base-Backbone interact. energy: -1.906 local terms energy: -240.137916 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -66.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -794.472328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.472328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.472328 (E_RNA) where: Base-Base interactions energy: -544.006 where: short stacking energy: -233.176 Base-Backbone interact. energy: -0.986 local terms energy: -249.480375 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -77.488 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: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -738.230270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.230270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.230270 (E_RNA) where: Base-Base interactions energy: -506.409 where: short stacking energy: -210.648 Base-Backbone interact. energy: -0.607 local terms energy: -231.214852 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -64.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -747.752507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.752507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.752507 (E_RNA) where: Base-Base interactions energy: -511.497 where: short stacking energy: -212.934 Base-Backbone interact. energy: -2.658 local terms energy: -233.597325 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -705.380254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.380254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.380254 (E_RNA) where: Base-Base interactions energy: -483.496 where: short stacking energy: -206.477 Base-Backbone interact. energy: -1.520 local terms energy: -220.364289 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -656.189108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.189108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.189108 (E_RNA) where: Base-Base interactions energy: -447.598 where: short stacking energy: -175.914 Base-Backbone interact. energy: -1.709 local terms energy: -206.881725 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -529.036317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.036317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.036317 (E_RNA) where: Base-Base interactions energy: -348.909 where: short stacking energy: -140.549 Base-Backbone interact. energy: 0.368 local terms energy: -180.495385 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -30.955 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: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -521.845443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.845443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.845443 (E_RNA) where: Base-Base interactions energy: -358.534 where: short stacking energy: -139.901 Base-Backbone interact. energy: -0.221 local terms energy: -163.090299 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -28.639 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: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -294.745991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745991 (E_RNA) where: Base-Base interactions energy: -153.341 where: short stacking energy: -85.061 Base-Backbone interact. energy: -1.327 local terms energy: -140.078356 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -193.571911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.571911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.571911 (E_RNA) where: Base-Base interactions energy: -96.014 where: short stacking energy: -66.874 Base-Backbone interact. energy: -1.036 local terms energy: -96.522068 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: 5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -820.870892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.870892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.870892 (E_RNA) where: Base-Base interactions energy: -586.707 where: short stacking energy: -229.084 Base-Backbone interact. energy: -1.008 local terms energy: -233.155654 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -65.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -775.654532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.654532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.654532 (E_RNA) where: Base-Base interactions energy: -522.490 where: short stacking energy: -226.963 Base-Backbone interact. energy: -1.134 local terms energy: -252.029857 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -74.534 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: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -742.430907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.430907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.430907 (E_RNA) where: Base-Base interactions energy: -507.481 where: short stacking energy: -206.660 Base-Backbone interact. energy: -0.403 local terms energy: -234.546346 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -65.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -724.914318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.914318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.914318 (E_RNA) where: Base-Base interactions energy: -510.067 where: short stacking energy: -202.742 Base-Backbone interact. energy: -1.220 local terms energy: -213.627949 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -54.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -685.568334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.568334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.568334 (E_RNA) where: Base-Base interactions energy: -474.353 where: short stacking energy: -182.026 Base-Backbone interact. energy: -0.244 local terms energy: -210.971222 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -694.642514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.642514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.642514 (E_RNA) where: Base-Base interactions energy: -491.461 where: short stacking energy: -192.356 Base-Backbone interact. energy: -1.035 local terms energy: -202.146985 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -57.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -529.041055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.041055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.041055 (E_RNA) where: Base-Base interactions energy: -356.088 where: short stacking energy: -148.551 Base-Backbone interact. energy: -1.172 local terms energy: -171.781198 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -539.270427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.270427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.270427 (E_RNA) where: Base-Base interactions energy: -364.685 where: short stacking energy: -136.197 Base-Backbone interact. energy: -0.640 local terms energy: -173.945101 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -284.258773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.258773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.258773 (E_RNA) where: Base-Base interactions energy: -134.629 where: short stacking energy: -80.423 Base-Backbone interact. energy: -0.309 local terms energy: -149.320619 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -12.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -186.259208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.259208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.259208 (E_RNA) where: Base-Base interactions energy: -74.930 where: short stacking energy: -54.318 Base-Backbone interact. energy: -0.924 local terms energy: -110.404778 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: 10.343 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: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -817.749284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.749284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.749284 (E_RNA) where: Base-Base interactions energy: -575.413 where: short stacking energy: -220.776 Base-Backbone interact. energy: -0.908 local terms energy: -241.428317 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -789.740173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.740173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.740173 (E_RNA) where: Base-Base interactions energy: -531.416 where: short stacking energy: -227.025 Base-Backbone interact. energy: -0.669 local terms energy: -257.655529 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -76.833 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: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -766.098971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.098971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.098971 (E_RNA) where: Base-Base interactions energy: -545.961 where: short stacking energy: -208.463 Base-Backbone interact. energy: 2.107 local terms energy: -222.244968 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -59.525 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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -736.027599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.027599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.027599 (E_RNA) where: Base-Base interactions energy: -512.622 where: short stacking energy: -211.298 Base-Backbone interact. energy: -0.351 local terms energy: -223.054173 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -65.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -673.309184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.309184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.309184 (E_RNA) where: Base-Base interactions energy: -458.804 where: short stacking energy: -180.104 Base-Backbone interact. energy: -0.765 local terms energy: -213.740373 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -43.205 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: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -645.380683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.380683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.380683 (E_RNA) where: Base-Base interactions energy: -441.897 where: short stacking energy: -183.322 Base-Backbone interact. energy: -1.197 local terms energy: -202.285872 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -553.197085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.197085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.197085 (E_RNA) where: Base-Base interactions energy: -378.243 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.747 local terms energy: -174.207601 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -40.490 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: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -519.986021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.986021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.986021 (E_RNA) where: Base-Base interactions energy: -339.001 where: short stacking energy: -150.426 Base-Backbone interact. energy: 0.612 local terms energy: -181.597816 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -35.919 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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -303.021887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.021887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.021887 (E_RNA) where: Base-Base interactions energy: -158.234 where: short stacking energy: -83.334 Base-Backbone interact. energy: -0.773 local terms energy: -144.014880 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -209.017668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.017668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.017668 (E_RNA) where: Base-Base interactions energy: -76.740 where: short stacking energy: -58.307 Base-Backbone interact. energy: -0.701 local terms energy: -131.576559 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: 2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -826.667579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.667579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.667579 (E_RNA) where: Base-Base interactions energy: -584.594 where: short stacking energy: -231.776 Base-Backbone interact. energy: -0.272 local terms energy: -241.801696 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -795.123756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.123756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.123756 (E_RNA) where: Base-Base interactions energy: -552.527 where: short stacking energy: -216.634 Base-Backbone interact. energy: -0.788 local terms energy: -241.808925 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -59.758 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: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -787.339146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.339146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.339146 (E_RNA) where: Base-Base interactions energy: -521.747 where: short stacking energy: -224.325 Base-Backbone interact. energy: -2.199 local terms energy: -263.392767 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -82.044 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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -726.703104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.703104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.703104 (E_RNA) where: Base-Base interactions energy: -520.174 where: short stacking energy: -220.048 Base-Backbone interact. energy: -0.590 local terms energy: -205.939321 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -57.322 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: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -664.866314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.866314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.866314 (E_RNA) where: Base-Base interactions energy: -449.198 where: short stacking energy: -190.704 Base-Backbone interact. energy: -0.174 local terms energy: -215.494028 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -58.344 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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -655.631850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.631850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.631850 (E_RNA) where: Base-Base interactions energy: -459.460 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.454 local terms energy: -195.717298 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -46.644 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: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -505.688381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.688381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.688381 (E_RNA) where: Base-Base interactions energy: -338.151 where: short stacking energy: -136.306 Base-Backbone interact. energy: -1.363 local terms energy: -166.174057 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -521.480923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.480923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.480923 (E_RNA) where: Base-Base interactions energy: -355.488 where: short stacking energy: -165.387 Base-Backbone interact. energy: 0.082 local terms energy: -166.074685 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -39.680 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: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -283.916986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.916986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.916986 (E_RNA) where: Base-Base interactions energy: -162.544 where: short stacking energy: -86.039 Base-Backbone interact. energy: -1.074 local terms energy: -120.299461 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -3.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -204.748836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.748836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.748836 (E_RNA) where: Base-Base interactions energy: -81.854 where: short stacking energy: -58.510 Base-Backbone interact. energy: 0.160 local terms energy: -123.054560 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: 1.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -822.019840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.019840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.019840 (E_RNA) where: Base-Base interactions energy: -584.412 where: short stacking energy: -235.015 Base-Backbone interact. energy: -1.105 local terms energy: -236.503390 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -66.459 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: 376 Temperature: 0.950000 Total energy: -793.335204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.335204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.335204 (E_RNA) where: Base-Base interactions energy: -543.573 where: short stacking energy: -228.891 Base-Backbone interact. energy: -0.525 local terms energy: -249.236818 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -56.380 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -64.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -773.539997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.539997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.539997 (E_RNA) where: Base-Base interactions energy: -529.135 where: short stacking energy: -222.645 Base-Backbone interact. energy: -1.994 local terms energy: -242.410741 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -71.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -736.276370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.276370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.276370 (E_RNA) where: Base-Base interactions energy: -500.517 where: short stacking energy: -213.871 Base-Backbone interact. energy: -0.587 local terms energy: -235.171427 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -61.338 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: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -664.342573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.342573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.342573 (E_RNA) where: Base-Base interactions energy: -449.769 where: short stacking energy: -180.901 Base-Backbone interact. energy: -1.046 local terms energy: -213.527930 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -49.064 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: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -630.117007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.117007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.117007 (E_RNA) where: Base-Base interactions energy: -455.702 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.676 local terms energy: -173.738615 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -44.474 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: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -526.353551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.353551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.353551 (E_RNA) where: Base-Base interactions energy: -337.699 where: short stacking energy: -157.138 Base-Backbone interact. energy: 1.588 local terms energy: -190.241901 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -38.583 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -479.299774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.299774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.299774 (E_RNA) where: Base-Base interactions energy: -321.626 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.610 local terms energy: -157.064135 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -309.249824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.249824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.249824 (E_RNA) where: Base-Base interactions energy: -163.321 where: short stacking energy: -93.987 Base-Backbone interact. energy: 2.097 local terms energy: -148.026469 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -263.785111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.785111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.785111 (E_RNA) where: Base-Base interactions energy: -129.269 where: short stacking energy: -66.020 Base-Backbone interact. energy: 1.172 local terms energy: -135.687333 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -4.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -827.485584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.485584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.485584 (E_RNA) where: Base-Base interactions energy: -573.994 where: short stacking energy: -236.529 Base-Backbone interact. energy: -1.233 local terms energy: -252.258441 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -70.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -788.742388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.742388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.742388 (E_RNA) where: Base-Base interactions energy: -550.881 where: short stacking energy: -224.245 Base-Backbone interact. energy: -0.506 local terms energy: -237.355303 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -65.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -788.931722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.931722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.931722 (E_RNA) where: Base-Base interactions energy: -547.502 where: short stacking energy: -229.723 Base-Backbone interact. energy: -0.826 local terms energy: -240.604320 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -69.159 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: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -743.301572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.301572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.301572 (E_RNA) where: Base-Base interactions energy: -526.727 where: short stacking energy: -217.384 Base-Backbone interact. energy: 0.266 local terms energy: -216.840015 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -57.955 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: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -698.726294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.726294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.726294 (E_RNA) where: Base-Base interactions energy: -502.630 where: short stacking energy: -204.518 Base-Backbone interact. energy: -0.135 local terms energy: -195.961036 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -57.887 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: 377 Temperature: 1.150000 Total energy: -653.351372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.351372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.351372 (E_RNA) where: Base-Base interactions energy: -434.179 where: short stacking energy: -157.453 Base-Backbone interact. energy: -1.462 local terms energy: -217.709898 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -472.505344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.505344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.505344 (E_RNA) where: Base-Base interactions energy: -299.326 where: short stacking energy: -147.115 Base-Backbone interact. energy: -0.853 local terms energy: -172.326534 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -31.100 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: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -506.704311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.704311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.704311 (E_RNA) where: Base-Base interactions energy: -338.802 where: short stacking energy: -141.787 Base-Backbone interact. energy: -1.117 local terms energy: -166.785836 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -36.112 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: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -313.774279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.774279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.774279 (E_RNA) where: Base-Base interactions energy: -171.228 where: short stacking energy: -89.763 Base-Backbone interact. energy: -0.278 local terms energy: -142.268256 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -11.929 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: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -251.772097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.772097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.772097 (E_RNA) where: Base-Base interactions energy: -119.424 where: short stacking energy: -59.823 Base-Backbone interact. energy: 1.529 local terms energy: -133.877478 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -18.995 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: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -821.450921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.450921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.450921 (E_RNA) where: Base-Base interactions energy: -572.322 where: short stacking energy: -227.589 Base-Backbone interact. energy: 0.144 local terms energy: -249.272633 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -67.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -779.431314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.431314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.431314 (E_RNA) where: Base-Base interactions energy: -540.134 where: short stacking energy: -220.028 Base-Backbone interact. energy: -1.619 local terms energy: -237.677774 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -57.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -775.587710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.587710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.587710 (E_RNA) where: Base-Base interactions energy: -533.719 where: short stacking energy: -220.799 Base-Backbone interact. energy: -1.558 local terms energy: -240.310275 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -73.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -744.784353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.784353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.784353 (E_RNA) where: Base-Base interactions energy: -516.494 where: short stacking energy: -221.233 Base-Backbone interact. energy: -0.760 local terms energy: -227.529844 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -67.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -706.967087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.967087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.967087 (E_RNA) where: Base-Base interactions energy: -485.515 where: short stacking energy: -202.901 Base-Backbone interact. energy: -1.721 local terms energy: -219.731408 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -62.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -670.386234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.386234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.386234 (E_RNA) where: Base-Base interactions energy: -461.074 where: short stacking energy: -167.821 Base-Backbone interact. energy: -1.327 local terms energy: -207.985991 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -506.626150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.626150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.626150 (E_RNA) where: Base-Base interactions energy: -325.808 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.165 local terms energy: -180.653219 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -466.411747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.411747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.411747 (E_RNA) where: Base-Base interactions energy: -300.214 where: short stacking energy: -129.341 Base-Backbone interact. energy: -0.505 local terms energy: -165.692283 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -377.886197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.886197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.886197 (E_RNA) where: Base-Base interactions energy: -221.617 where: short stacking energy: -105.758 Base-Backbone interact. energy: 2.531 local terms energy: -158.800565 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -17.261 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: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -244.221774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.221774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.221774 (E_RNA) where: Base-Base interactions energy: -111.925 where: short stacking energy: -59.923 Base-Backbone interact. energy: -1.111 local terms energy: -131.185695 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -29.431 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: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -800.594850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.594850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.594850 (E_RNA) where: Base-Base interactions energy: -576.888 where: short stacking energy: -229.463 Base-Backbone interact. energy: -1.554 local terms energy: -222.152943 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -63.440 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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -774.216899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.216899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.216899 (E_RNA) where: Base-Base interactions energy: -533.182 where: short stacking energy: -205.799 Base-Backbone interact. energy: -0.766 local terms energy: -240.268443 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -68.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -776.560953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.560953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.560953 (E_RNA) where: Base-Base interactions energy: -537.289 where: short stacking energy: -209.406 Base-Backbone interact. energy: -3.259 local terms energy: -236.012743 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -61.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -727.744586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.744586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.744586 (E_RNA) where: Base-Base interactions energy: -504.774 where: short stacking energy: -210.161 Base-Backbone interact. energy: -0.909 local terms energy: -222.061249 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -60.129 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: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -699.439438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.439438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.439438 (E_RNA) where: Base-Base interactions energy: -508.753 where: short stacking energy: -209.246 Base-Backbone interact. energy: -0.687 local terms energy: -189.999898 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -58.985 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: 379 Temperature: 1.150000 Total energy: -610.639241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.639241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.639241 (E_RNA) where: Base-Base interactions energy: -417.118 where: short stacking energy: -161.977 Base-Backbone interact. energy: -1.374 local terms energy: -192.147532 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -29.845 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: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -522.738567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.738567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.738567 (E_RNA) where: Base-Base interactions energy: -333.014 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.991 local terms energy: -188.732779 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -429.927436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.927436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.927436 (E_RNA) where: Base-Base interactions energy: -268.604 where: short stacking energy: -119.106 Base-Backbone interact. energy: 2.362 local terms energy: -163.685327 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -342.236452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.236452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.236452 (E_RNA) where: Base-Base interactions energy: -189.058 where: short stacking energy: -79.671 Base-Backbone interact. energy: -0.696 local terms energy: -152.481966 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -11.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -265.465968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.465968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.465968 (E_RNA) where: Base-Base interactions energy: -136.978 where: short stacking energy: -77.494 Base-Backbone interact. energy: -0.370 local terms energy: -128.117994 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -795.922753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.922753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.922753 (E_RNA) where: Base-Base interactions energy: -546.553 where: short stacking energy: -218.875 Base-Backbone interact. energy: -1.092 local terms energy: -248.278029 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -71.493 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: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -790.704545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.704545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.704545 (E_RNA) where: Base-Base interactions energy: -565.216 where: short stacking energy: -225.366 Base-Backbone interact. energy: -0.800 local terms energy: -224.688322 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -53.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -755.261008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.261008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.261008 (E_RNA) where: Base-Base interactions energy: -512.891 where: short stacking energy: -214.786 Base-Backbone interact. energy: -1.859 local terms energy: -240.510848 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -69.805 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: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -736.742171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.742171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.742171 (E_RNA) where: Base-Base interactions energy: -521.125 where: short stacking energy: -190.852 Base-Backbone interact. energy: -0.185 local terms energy: -215.432406 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -47.510 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: 380 Temperature: 1.100000 Total energy: -696.437134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.437134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.437134 (E_RNA) where: Base-Base interactions energy: -472.964 where: short stacking energy: -188.302 Base-Backbone interact. energy: -0.650 local terms energy: -222.822832 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -57.009 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: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -634.164079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.164079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.164079 (E_RNA) where: Base-Base interactions energy: -448.745 where: short stacking energy: -172.075 Base-Backbone interact. energy: 0.276 local terms energy: -185.694561 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -514.658912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.658912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.658912 (E_RNA) where: Base-Base interactions energy: -327.145 where: short stacking energy: -139.174 Base-Backbone interact. energy: 1.317 local terms energy: -188.831493 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -464.559853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.559853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.559853 (E_RNA) where: Base-Base interactions energy: -294.699 where: short stacking energy: -118.274 Base-Backbone interact. energy: -1.186 local terms energy: -168.674902 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -348.819290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.819290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.819290 (E_RNA) where: Base-Base interactions energy: -208.375 where: short stacking energy: -88.192 Base-Backbone interact. energy: 0.200 local terms energy: -140.644804 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -250.035340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.035340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.035340 (E_RNA) where: Base-Base interactions energy: -126.383 where: short stacking energy: -70.465 Base-Backbone interact. energy: -1.711 local terms energy: -121.940866 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: 3.546 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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -795.532773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.532773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.532773 (E_RNA) where: Base-Base interactions energy: -536.601 where: short stacking energy: -220.765 Base-Backbone interact. energy: -0.233 local terms energy: -258.698525 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -73.663 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: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -796.946088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.946088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.946088 (E_RNA) where: Base-Base interactions energy: -567.877 where: short stacking energy: -231.066 Base-Backbone interact. energy: -1.514 local terms energy: -227.554736 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -61.607 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: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -772.882399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.882399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.882399 (E_RNA) where: Base-Base interactions energy: -531.858 where: short stacking energy: -216.046 Base-Backbone interact. energy: -1.462 local terms energy: -239.563190 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -712.248977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.248977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.248977 (E_RNA) where: Base-Base interactions energy: -481.989 where: short stacking energy: -213.193 Base-Backbone interact. energy: -0.835 local terms energy: -229.425246 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -63.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -739.553784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.553784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.553784 (E_RNA) where: Base-Base interactions energy: -536.156 where: short stacking energy: -209.838 Base-Backbone interact. energy: -0.912 local terms energy: -202.486172 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -628.147036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.147036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.147036 (E_RNA) where: Base-Base interactions energy: -444.271 where: short stacking energy: -176.668 Base-Backbone interact. energy: 0.050 local terms energy: -183.926325 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -504.714346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.714346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.714346 (E_RNA) where: Base-Base interactions energy: -316.589 where: short stacking energy: -139.617 Base-Backbone interact. energy: 0.061 local terms energy: -188.187037 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -459.611233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.611233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.611233 (E_RNA) where: Base-Base interactions energy: -283.360 where: short stacking energy: -119.333 Base-Backbone interact. energy: -2.622 local terms energy: -173.629975 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -317.514236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.514236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.514236 (E_RNA) where: Base-Base interactions energy: -173.613 where: short stacking energy: -91.778 Base-Backbone interact. energy: -0.702 local terms energy: -143.198707 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -248.816594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.816594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.816594 (E_RNA) where: Base-Base interactions energy: -101.152 where: short stacking energy: -54.450 Base-Backbone interact. energy: -0.775 local terms energy: -146.889936 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -789.528639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.528639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.528639 (E_RNA) where: Base-Base interactions energy: -542.949 where: short stacking energy: -224.781 Base-Backbone interact. energy: -0.705 local terms energy: -245.875087 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -69.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -800.686230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.686230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.686230 (E_RNA) where: Base-Base interactions energy: -552.820 where: short stacking energy: -226.295 Base-Backbone interact. energy: -1.137 local terms energy: -246.729485 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -64.064 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: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -756.741753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.741753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.741753 (E_RNA) where: Base-Base interactions energy: -532.093 where: short stacking energy: -203.849 Base-Backbone interact. energy: -0.312 local terms energy: -224.337210 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -735.160134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.160134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.160134 (E_RNA) where: Base-Base interactions energy: -521.678 where: short stacking energy: -212.469 Base-Backbone interact. energy: -0.598 local terms energy: -212.884007 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -58.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -720.274972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.274972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.274972 (E_RNA) where: Base-Base interactions energy: -498.529 where: short stacking energy: -192.204 Base-Backbone interact. energy: -0.474 local terms energy: -221.271766 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -53.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -590.667946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.667946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.667946 (E_RNA) where: Base-Base interactions energy: -393.883 where: short stacking energy: -167.283 Base-Backbone interact. energy: 2.753 local terms energy: -199.537898 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -499.474102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.474102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.474102 (E_RNA) where: Base-Base interactions energy: -334.354 where: short stacking energy: -135.763 Base-Backbone interact. energy: -1.041 local terms energy: -164.079113 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -428.998661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.998661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.998661 (E_RNA) where: Base-Base interactions energy: -260.968 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.382 local terms energy: -167.648450 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -28.719 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -281.347132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.347132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.347132 (E_RNA) where: Base-Base interactions energy: -149.837 where: short stacking energy: -65.465 Base-Backbone interact. energy: 1.181 local terms energy: -132.691053 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -295.411321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.411321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.411321 (E_RNA) where: Base-Base interactions energy: -157.037 where: short stacking energy: -77.237 Base-Backbone interact. energy: -1.427 local terms energy: -136.947594 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -3.964 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: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -788.112732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.112732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.112732 (E_RNA) where: Base-Base interactions energy: -532.013 where: short stacking energy: -226.431 Base-Backbone interact. energy: -0.229 local terms energy: -255.870976 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -72.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -790.536605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.536605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.536605 (E_RNA) where: Base-Base interactions energy: -552.407 where: short stacking energy: -229.145 Base-Backbone interact. energy: -0.754 local terms energy: -237.375028 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -62.384 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: 383 Temperature: 1.000000 Total energy: -777.937626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.937626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.937626 (E_RNA) where: Base-Base interactions energy: -554.290 where: short stacking energy: -218.401 Base-Backbone interact. energy: -1.043 local terms energy: -222.604499 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -739.011174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.011174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.011174 (E_RNA) where: Base-Base interactions energy: -518.202 where: short stacking energy: -226.351 Base-Backbone interact. energy: -2.475 local terms energy: -218.334296 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -64.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -724.591066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.591066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.591066 (E_RNA) where: Base-Base interactions energy: -513.753 where: short stacking energy: -198.120 Base-Backbone interact. energy: -0.426 local terms energy: -210.411777 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -52.021 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: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -595.611350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.611350 (E_RNA) where: Base-Base interactions energy: -410.723 where: short stacking energy: -143.832 Base-Backbone interact. energy: -1.016 local terms energy: -183.872054 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -514.815063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.815063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.815063 (E_RNA) where: Base-Base interactions energy: -332.035 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.877 local terms energy: -181.902772 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -391.126542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.126542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.126542 (E_RNA) where: Base-Base interactions energy: -245.277 where: short stacking energy: -111.745 Base-Backbone interact. energy: -1.444 local terms energy: -144.406292 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -12.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -268.663770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.663770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.663770 (E_RNA) where: Base-Base interactions energy: -127.149 where: short stacking energy: -70.184 Base-Backbone interact. energy: 3.267 local terms energy: -144.781796 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -303.710560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.710560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.710560 (E_RNA) where: Base-Base interactions energy: -166.952 where: short stacking energy: -99.751 Base-Backbone interact. energy: 1.412 local terms energy: -138.170564 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -14.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -798.017451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.017451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.017451 (E_RNA) where: Base-Base interactions energy: -548.962 where: short stacking energy: -233.291 Base-Backbone interact. energy: -1.322 local terms energy: -247.734270 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -72.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -789.829678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.829678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.829678 (E_RNA) where: Base-Base interactions energy: -560.026 where: short stacking energy: -225.686 Base-Backbone interact. energy: -0.299 local terms energy: -229.505447 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -64.121 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: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -794.433782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.433782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.433782 (E_RNA) where: Base-Base interactions energy: -558.826 where: short stacking energy: -223.230 Base-Backbone interact. energy: -1.060 local terms energy: -234.547916 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -64.039 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: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -723.734275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.734275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.734275 (E_RNA) where: Base-Base interactions energy: -510.359 where: short stacking energy: -220.703 Base-Backbone interact. energy: -0.170 local terms energy: -213.204637 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -63.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -705.115229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.115229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.115229 (E_RNA) where: Base-Base interactions energy: -480.652 where: short stacking energy: -192.623 Base-Backbone interact. energy: 2.475 local terms energy: -226.937626 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -596.407053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.407053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.407053 (E_RNA) where: Base-Base interactions energy: -399.533 where: short stacking energy: -151.618 Base-Backbone interact. energy: -2.985 local terms energy: -193.888650 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -539.550383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.550383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.550383 (E_RNA) where: Base-Base interactions energy: -360.912 where: short stacking energy: -148.467 Base-Backbone interact. energy: -1.331 local terms energy: -177.307613 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -412.918688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.918688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.918688 (E_RNA) where: Base-Base interactions energy: -245.360 where: short stacking energy: -120.119 Base-Backbone interact. energy: -0.743 local terms energy: -166.816071 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -324.114530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.114530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.114530 (E_RNA) where: Base-Base interactions energy: -174.131 where: short stacking energy: -96.241 Base-Backbone interact. energy: -0.521 local terms energy: -149.461781 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -12.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -272.315073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.315073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.315073 (E_RNA) where: Base-Base interactions energy: -126.871 where: short stacking energy: -76.875 Base-Backbone interact. energy: -0.764 local terms energy: -144.680628 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -779.744734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.744734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.744734 (E_RNA) where: Base-Base interactions energy: -537.061 where: short stacking energy: -225.020 Base-Backbone interact. energy: -0.782 local terms energy: -241.901251 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -69.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -788.801113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.801113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.801113 (E_RNA) where: Base-Base interactions energy: -547.606 where: short stacking energy: -216.304 Base-Backbone interact. energy: -1.384 local terms energy: -239.811061 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -64.806 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: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -776.314947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.314947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.314947 (E_RNA) where: Base-Base interactions energy: -541.063 where: short stacking energy: -214.864 Base-Backbone interact. energy: -1.059 local terms energy: -234.192952 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -64.206 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -756.145647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.145647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.145647 (E_RNA) where: Base-Base interactions energy: -533.348 where: short stacking energy: -213.251 Base-Backbone interact. energy: 0.403 local terms energy: -223.200919 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -59.305 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -693.001780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.001780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.001780 (E_RNA) where: Base-Base interactions energy: -477.678 where: short stacking energy: -180.612 Base-Backbone interact. energy: -1.122 local terms energy: -214.201772 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -48.350 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -598.750313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.750313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.750313 (E_RNA) where: Base-Base interactions energy: -414.407 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.275 local terms energy: -184.068609 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -505.704575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.704575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.704575 (E_RNA) where: Base-Base interactions energy: -322.281 where: short stacking energy: -132.523 Base-Backbone interact. energy: -0.758 local terms energy: -182.665889 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -34.573 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -390.074953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.074953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.074953 (E_RNA) where: Base-Base interactions energy: -234.713 where: short stacking energy: -116.627 Base-Backbone interact. energy: -0.477 local terms energy: -154.885128 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -19.694 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: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -336.656437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.656437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.656437 (E_RNA) where: Base-Base interactions energy: -187.097 where: short stacking energy: -94.499 Base-Backbone interact. energy: 1.901 local terms energy: -151.460620 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -7.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -249.161269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.161269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.161269 (E_RNA) where: Base-Base interactions energy: -103.925 where: short stacking energy: -49.537 Base-Backbone interact. energy: -1.362 local terms energy: -143.874839 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -9.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -796.265791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.265791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.265791 (E_RNA) where: Base-Base interactions energy: -565.903 where: short stacking energy: -241.514 Base-Backbone interact. energy: 0.514 local terms energy: -230.876751 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -74.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -767.465698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.465698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.465698 (E_RNA) where: Base-Base interactions energy: -527.066 where: short stacking energy: -206.213 Base-Backbone interact. energy: 0.271 local terms energy: -240.671205 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -61.293 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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -767.432859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.432859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.432859 (E_RNA) where: Base-Base interactions energy: -537.208 where: short stacking energy: -216.293 Base-Backbone interact. energy: -1.258 local terms energy: -228.967011 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -63.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -737.999506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.999506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.999506 (E_RNA) where: Base-Base interactions energy: -516.185 where: short stacking energy: -204.244 Base-Backbone interact. energy: -1.819 local terms energy: -219.995864 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -51.728 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: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -704.957144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.957144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.957144 (E_RNA) where: Base-Base interactions energy: -480.674 where: short stacking energy: -196.797 Base-Backbone interact. energy: -1.791 local terms energy: -222.491839 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -59.744 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -608.637988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.637988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.637988 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -161.668 Base-Backbone interact. energy: -1.381 local terms energy: -170.271165 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -552.580477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.580477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.580477 (E_RNA) where: Base-Base interactions energy: -351.692 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.723 local terms energy: -200.165448 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -405.706460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.706460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.706460 (E_RNA) where: Base-Base interactions energy: -236.453 where: short stacking energy: -105.124 Base-Backbone interact. energy: 0.076 local terms energy: -169.329859 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -17.665 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: 386 Temperature: 1.300000 Total energy: -298.968825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.968825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.968825 (E_RNA) where: Base-Base interactions energy: -150.957 where: short stacking energy: -75.433 Base-Backbone interact. energy: 1.268 local terms energy: -149.280084 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -7.468 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: 386 Temperature: 1.350000 Total energy: -315.821928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.821928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.821928 (E_RNA) where: Base-Base interactions energy: -160.219 where: short stacking energy: -76.446 Base-Backbone interact. energy: 1.499 local terms energy: -157.101918 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -793.026153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.026153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.026153 (E_RNA) where: Base-Base interactions energy: -556.233 where: short stacking energy: -243.012 Base-Backbone interact. energy: -1.070 local terms energy: -235.723571 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -67.596 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: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -786.041373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.041373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.041373 (E_RNA) where: Base-Base interactions energy: -554.274 where: short stacking energy: -220.037 Base-Backbone interact. energy: -0.480 local terms energy: -231.287493 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -66.456 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: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -777.413578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.413578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.413578 (E_RNA) where: Base-Base interactions energy: -539.265 where: short stacking energy: -207.485 Base-Backbone interact. energy: 1.056 local terms energy: -239.205197 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -730.403414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.403414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.403414 (E_RNA) where: Base-Base interactions energy: -498.173 where: short stacking energy: -218.834 Base-Backbone interact. energy: -1.403 local terms energy: -230.828019 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -63.674 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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -742.133044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.133044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.133044 (E_RNA) where: Base-Base interactions energy: -520.554 where: short stacking energy: -197.117 Base-Backbone interact. energy: -0.480 local terms energy: -221.098389 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -60.421 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: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -587.731183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.731183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.731183 (E_RNA) where: Base-Base interactions energy: -391.028 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.742 local terms energy: -195.961438 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -47.321 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: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -580.114524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.114524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.114524 (E_RNA) where: Base-Base interactions energy: -410.952 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.058 local terms energy: -169.105019 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -480.657046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.657046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.657046 (E_RNA) where: Base-Base interactions energy: -304.612 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.248 local terms energy: -175.797248 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -43.876 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: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -314.702217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.702217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.702217 (E_RNA) where: Base-Base interactions energy: -171.267 where: short stacking energy: -86.105 Base-Backbone interact. energy: -0.774 local terms energy: -142.661188 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -284.813906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.813906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.813906 (E_RNA) where: Base-Base interactions energy: -151.379 where: short stacking energy: -76.771 Base-Backbone interact. energy: 1.677 local terms energy: -135.111431 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -816.570503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.570503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.570503 (E_RNA) where: Base-Base interactions energy: -579.640 where: short stacking energy: -220.955 Base-Backbone interact. energy: -0.466 local terms energy: -236.464861 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -67.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -797.375520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.375520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.375520 (E_RNA) where: Base-Base interactions energy: -571.950 where: short stacking energy: -225.171 Base-Backbone interact. energy: -1.328 local terms energy: -224.097537 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -61.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -774.332499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.332499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.332499 (E_RNA) where: Base-Base interactions energy: -530.242 where: short stacking energy: -214.873 Base-Backbone interact. energy: -0.535 local terms energy: -243.555616 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -64.921 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: 388 Temperature: 1.050000 Total energy: -744.616262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.616262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.616262 (E_RNA) where: Base-Base interactions energy: -514.126 where: short stacking energy: -211.532 Base-Backbone interact. energy: -0.049 local terms energy: -230.441530 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -66.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -753.300731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.300731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.300731 (E_RNA) where: Base-Base interactions energy: -533.528 where: short stacking energy: -200.891 Base-Backbone interact. energy: 0.009 local terms energy: -219.782050 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -60.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -649.136615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.136615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.136615 (E_RNA) where: Base-Base interactions energy: -437.903 where: short stacking energy: -196.071 Base-Backbone interact. energy: -0.746 local terms energy: -210.487066 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -542.877192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.877192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.877192 (E_RNA) where: Base-Base interactions energy: -372.973 where: short stacking energy: -140.852 Base-Backbone interact. energy: -1.321 local terms energy: -168.583487 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -440.231045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.231045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.231045 (E_RNA) where: Base-Base interactions energy: -272.287 where: short stacking energy: -116.919 Base-Backbone interact. energy: 2.664 local terms energy: -170.607311 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -335.744651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.744651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.744651 (E_RNA) where: Base-Base interactions energy: -182.878 where: short stacking energy: -81.949 Base-Backbone interact. energy: -1.802 local terms energy: -151.065568 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -351.207600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.207600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.207600 (E_RNA) where: Base-Base interactions energy: -198.093 where: short stacking energy: -90.790 Base-Backbone interact. energy: -0.760 local terms energy: -152.354928 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -809.993737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.993737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.993737 (E_RNA) where: Base-Base interactions energy: -570.206 where: short stacking energy: -214.184 Base-Backbone interact. energy: -0.713 local terms energy: -239.074409 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -68.504 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: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -793.512169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.512169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.512169 (E_RNA) where: Base-Base interactions energy: -555.986 where: short stacking energy: -217.155 Base-Backbone interact. energy: -0.941 local terms energy: -236.585896 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -786.029097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.029097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.029097 (E_RNA) where: Base-Base interactions energy: -548.435 where: short stacking energy: -220.806 Base-Backbone interact. energy: -0.625 local terms energy: -236.969620 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -69.236 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: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -763.218899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.218899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.218899 (E_RNA) where: Base-Base interactions energy: -546.238 where: short stacking energy: -213.137 Base-Backbone interact. energy: -2.758 local terms energy: -214.222420 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -63.060 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: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -739.310667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.310667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.310667 (E_RNA) where: Base-Base interactions energy: -503.183 where: short stacking energy: -207.268 Base-Backbone interact. energy: -0.491 local terms energy: -235.637216 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -64.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -602.849965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.849965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.849965 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -175.534 Base-Backbone interact. energy: -1.143 local terms energy: -204.226674 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -540.901597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.901597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.901597 (E_RNA) where: Base-Base interactions energy: -358.241 where: short stacking energy: -138.876 Base-Backbone interact. energy: -2.205 local terms energy: -180.456051 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -32.889 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: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -443.073920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.073920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.073920 (E_RNA) where: Base-Base interactions energy: -273.050 where: short stacking energy: -123.112 Base-Backbone interact. energy: -1.153 local terms energy: -168.870911 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -396.541462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.541462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.541462 (E_RNA) where: Base-Base interactions energy: -245.997 where: short stacking energy: -109.290 Base-Backbone interact. energy: -1.349 local terms energy: -149.194943 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -17.059 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: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -348.196617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.196617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.196617 (E_RNA) where: Base-Base interactions energy: -187.469 where: short stacking energy: -98.994 Base-Backbone interact. energy: -0.482 local terms energy: -160.245765 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -14.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -799.622283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.622283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.622283 (E_RNA) where: Base-Base interactions energy: -568.425 where: short stacking energy: -223.145 Base-Backbone interact. energy: -0.863 local terms energy: -230.334127 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -795.645276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.645276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.645276 (E_RNA) where: Base-Base interactions energy: -571.953 where: short stacking energy: -215.943 Base-Backbone interact. energy: 1.026 local terms energy: -224.718679 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -63.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -800.088819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.088819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.088819 (E_RNA) where: Base-Base interactions energy: -563.182 where: short stacking energy: -211.861 Base-Backbone interact. energy: -0.827 local terms energy: -236.080004 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -65.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -766.847942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.847942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.847942 (E_RNA) where: Base-Base interactions energy: -532.519 where: short stacking energy: -216.645 Base-Backbone interact. energy: -0.568 local terms energy: -233.761006 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -69.648 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: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -702.741864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.741864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.741864 (E_RNA) where: Base-Base interactions energy: -477.867 where: short stacking energy: -204.644 Base-Backbone interact. energy: -0.491 local terms energy: -224.383286 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -64.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -605.838885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.838885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.838885 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -170.554 Base-Backbone interact. energy: 2.084 local terms energy: -191.952698 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -46.924 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: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -552.198301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.198301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.198301 (E_RNA) where: Base-Base interactions energy: -357.880 where: short stacking energy: -127.389 Base-Backbone interact. energy: -1.108 local terms energy: -193.210582 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -32.144 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: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -498.775905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.775905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.775905 (E_RNA) where: Base-Base interactions energy: -323.572 where: short stacking energy: -135.134 Base-Backbone interact. energy: 0.029 local terms energy: -175.232889 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -28.610 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: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -412.964164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.964164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.964164 (E_RNA) where: Base-Base interactions energy: -238.981 where: short stacking energy: -110.473 Base-Backbone interact. energy: -1.082 local terms energy: -172.900999 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -284.273904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.273904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.273904 (E_RNA) where: Base-Base interactions energy: -154.570 where: short stacking energy: -82.493 Base-Backbone interact. energy: 1.975 local terms energy: -131.678808 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -810.544097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.544097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.544097 (E_RNA) where: Base-Base interactions energy: -565.887 where: short stacking energy: -222.387 Base-Backbone interact. energy: -1.073 local terms energy: -243.583597 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -69.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -821.583491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.583491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.583491 (E_RNA) where: Base-Base interactions energy: -573.863 where: short stacking energy: -218.326 Base-Backbone interact. energy: -1.879 local terms energy: -245.841434 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -67.500 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: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -775.050484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.050484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.050484 (E_RNA) where: Base-Base interactions energy: -540.102 where: short stacking energy: -211.338 Base-Backbone interact. energy: -0.724 local terms energy: -234.224226 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -61.345 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: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -773.795582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.795582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.795582 (E_RNA) where: Base-Base interactions energy: -539.477 where: short stacking energy: -211.718 Base-Backbone interact. energy: -1.914 local terms energy: -232.404365 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -65.572 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: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -718.290937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.290937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.290937 (E_RNA) where: Base-Base interactions energy: -507.223 where: short stacking energy: -211.285 Base-Backbone interact. energy: -1.727 local terms energy: -209.340820 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -65.174 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: 391 Temperature: 1.150000 Total energy: -613.219307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.219307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.219307 (E_RNA) where: Base-Base interactions energy: -408.617 where: short stacking energy: -173.657 Base-Backbone interact. energy: -2.005 local terms energy: -202.596726 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -46.846 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: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -557.581482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.581482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.581482 (E_RNA) where: Base-Base interactions energy: -401.372 where: short stacking energy: -149.811 Base-Backbone interact. energy: -2.392 local terms energy: -153.817199 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -483.321783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.321783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.321783 (E_RNA) where: Base-Base interactions energy: -312.643 where: short stacking energy: -139.793 Base-Backbone interact. energy: -1.295 local terms energy: -169.383747 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -446.738079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.738079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.738079 (E_RNA) where: Base-Base interactions energy: -297.103 where: short stacking energy: -122.132 Base-Backbone interact. energy: -1.048 local terms energy: -148.587330 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.058 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: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -270.478807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.478807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.478807 (E_RNA) where: Base-Base interactions energy: -135.224 where: short stacking energy: -81.447 Base-Backbone interact. energy: 0.127 local terms energy: -135.381555 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -842.293941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.293941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.293941 (E_RNA) where: Base-Base interactions energy: -591.768 where: short stacking energy: -235.521 Base-Backbone interact. energy: -1.406 local terms energy: -249.119821 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -67.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -792.320664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.320664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.320664 (E_RNA) where: Base-Base interactions energy: -558.942 where: short stacking energy: -213.494 Base-Backbone interact. energy: -0.477 local terms energy: -232.901787 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -781.607051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.607051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.607051 (E_RNA) where: Base-Base interactions energy: -548.903 where: short stacking energy: -213.470 Base-Backbone interact. energy: 1.296 local terms energy: -234.000350 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -59.659 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: 392 Temperature: 1.050000 Total energy: -737.607286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.607286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.607286 (E_RNA) where: Base-Base interactions energy: -516.516 where: short stacking energy: -209.020 Base-Backbone interact. energy: -0.747 local terms energy: -220.344312 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -65.883 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: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -709.260124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.260124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.260124 (E_RNA) where: Base-Base interactions energy: -487.608 where: short stacking energy: -197.293 Base-Backbone interact. energy: -0.268 local terms energy: -221.384304 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -624.138867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.138867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.138867 (E_RNA) where: Base-Base interactions energy: -403.970 where: short stacking energy: -164.530 Base-Backbone interact. energy: 0.037 local terms energy: -220.205370 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -510.223757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.223757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.223757 (E_RNA) where: Base-Base interactions energy: -348.045 where: short stacking energy: -156.781 Base-Backbone interact. energy: 0.718 local terms energy: -162.896035 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -506.747150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.747150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.747150 (E_RNA) where: Base-Base interactions energy: -332.266 where: short stacking energy: -133.373 Base-Backbone interact. energy: -1.295 local terms energy: -173.186310 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -419.189307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.189307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.189307 (E_RNA) where: Base-Base interactions energy: -256.173 where: short stacking energy: -112.520 Base-Backbone interact. energy: -0.820 local terms energy: -162.196314 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -19.022 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: 392 Temperature: 1.350000 Total energy: -206.208330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.208330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.208330 (E_RNA) where: Base-Base interactions energy: -89.635 where: short stacking energy: -54.267 Base-Backbone interact. energy: -1.207 local terms energy: -115.366961 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: 5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -837.642859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.642859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.642859 (E_RNA) where: Base-Base interactions energy: -584.181 where: short stacking energy: -229.989 Base-Backbone interact. energy: -0.739 local terms energy: -252.723798 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -65.368 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: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -800.060657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.060657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.060657 (E_RNA) where: Base-Base interactions energy: -561.202 where: short stacking energy: -220.689 Base-Backbone interact. energy: -1.064 local terms energy: -237.794970 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -63.205 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: 393 Temperature: 1.000000 Total energy: -774.350101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.350101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.350101 (E_RNA) where: Base-Base interactions energy: -542.013 where: short stacking energy: -211.995 Base-Backbone interact. energy: -0.672 local terms energy: -231.665616 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -64.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -767.299872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.299872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.299872 (E_RNA) where: Base-Base interactions energy: -534.279 where: short stacking energy: -211.471 Base-Backbone interact. energy: -0.963 local terms energy: -232.058199 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -58.226 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: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -704.767967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.767967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.767967 (E_RNA) where: Base-Base interactions energy: -473.419 where: short stacking energy: -185.688 Base-Backbone interact. energy: -0.442 local terms energy: -230.906587 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -58.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -615.599351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.599351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.599351 (E_RNA) where: Base-Base interactions energy: -421.227 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.562 local terms energy: -193.810464 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -529.779355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.779355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.779355 (E_RNA) where: Base-Base interactions energy: -347.229 where: short stacking energy: -156.511 Base-Backbone interact. energy: -1.821 local terms energy: -180.729429 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -515.081018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.081018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.081018 (E_RNA) where: Base-Base interactions energy: -332.458 where: short stacking energy: -137.378 Base-Backbone interact. energy: -2.054 local terms energy: -180.569168 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -39.226 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: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -441.612825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.612825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.612825 (E_RNA) where: Base-Base interactions energy: -294.756 where: short stacking energy: -122.451 Base-Backbone interact. energy: -0.726 local terms energy: -146.130995 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -20.455 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: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -204.557497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.557497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.557497 (E_RNA) where: Base-Base interactions energy: -71.162 where: short stacking energy: -51.641 Base-Backbone interact. energy: -0.261 local terms energy: -133.135202 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -19.250 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -827.632173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.632173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.632173 (E_RNA) where: Base-Base interactions energy: -583.285 where: short stacking energy: -228.936 Base-Backbone interact. energy: -1.271 local terms energy: -243.075708 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -67.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -809.205472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.205472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.205472 (E_RNA) where: Base-Base interactions energy: -569.392 where: short stacking energy: -224.252 Base-Backbone interact. energy: -0.529 local terms energy: -239.283607 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -68.872 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: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -771.554466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.554466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.554466 (E_RNA) where: Base-Base interactions energy: -550.517 where: short stacking energy: -205.176 Base-Backbone interact. energy: -1.515 local terms energy: -219.522046 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -757.810364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.810364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.810364 (E_RNA) where: Base-Base interactions energy: -536.783 where: short stacking energy: -207.949 Base-Backbone interact. energy: -0.538 local terms energy: -220.488641 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -60.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -716.507288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.507288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.507288 (E_RNA) where: Base-Base interactions energy: -490.698 where: short stacking energy: -199.307 Base-Backbone interact. energy: -0.179 local terms energy: -225.629815 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -66.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -649.936695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.936695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.936695 (E_RNA) where: Base-Base interactions energy: -442.177 where: short stacking energy: -198.194 Base-Backbone interact. energy: -0.687 local terms energy: -207.072963 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -53.071 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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -551.386105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.386105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.386105 (E_RNA) where: Base-Base interactions energy: -349.725 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.202 local terms energy: -201.458288 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -504.714479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.714479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.714479 (E_RNA) where: Base-Base interactions energy: -338.805 where: short stacking energy: -124.748 Base-Backbone interact. energy: -1.636 local terms energy: -164.273286 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -22.914 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: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -395.281219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.281219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.281219 (E_RNA) where: Base-Base interactions energy: -225.572 where: short stacking energy: -117.069 Base-Backbone interact. energy: -0.000 local terms energy: -169.708955 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -28.682 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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -215.712165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.712165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.712165 (E_RNA) where: Base-Base interactions energy: -94.732 where: short stacking energy: -50.657 Base-Backbone interact. energy: 1.457 local terms energy: -122.437559 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: 0.843 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: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -823.404558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.404558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.404558 (E_RNA) where: Base-Base interactions energy: -588.468 where: short stacking energy: -221.973 Base-Backbone interact. energy: -0.631 local terms energy: -234.305781 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -793.786842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.786842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.786842 (E_RNA) where: Base-Base interactions energy: -550.598 where: short stacking energy: -210.018 Base-Backbone interact. energy: -0.082 local terms energy: -243.106891 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -65.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -764.549791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.549791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.549791 (E_RNA) where: Base-Base interactions energy: -541.042 where: short stacking energy: -195.821 Base-Backbone interact. energy: 0.181 local terms energy: -223.688883 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -55.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -773.002533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.002533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.002533 (E_RNA) where: Base-Base interactions energy: -538.760 where: short stacking energy: -202.736 Base-Backbone interact. energy: -0.803 local terms energy: -233.439615 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -64.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -697.539320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.539320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.539320 (E_RNA) where: Base-Base interactions energy: -483.410 where: short stacking energy: -204.971 Base-Backbone interact. energy: -0.862 local terms energy: -213.267178 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -66.610 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: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -629.228713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.228713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.228713 (E_RNA) where: Base-Base interactions energy: -422.062 where: short stacking energy: -175.495 Base-Backbone interact. energy: -0.746 local terms energy: -206.420527 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -51.805 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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -528.022330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.022330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.022330 (E_RNA) where: Base-Base interactions energy: -336.201 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.902 local terms energy: -190.919568 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -423.233923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.233923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.233923 (E_RNA) where: Base-Base interactions energy: -266.724 where: short stacking energy: -105.643 Base-Backbone interact. energy: 0.162 local terms energy: -156.671896 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -391.978742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.978742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.978742 (E_RNA) where: Base-Base interactions energy: -258.635 where: short stacking energy: -113.906 Base-Backbone interact. energy: 2.311 local terms energy: -135.654084 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -12.254 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: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -188.918379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.918379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.918379 (E_RNA) where: Base-Base interactions energy: -68.266 where: short stacking energy: -55.498 Base-Backbone interact. energy: 2.103 local terms energy: -122.755070 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: 9.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -824.092209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.092209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.092209 (E_RNA) where: Base-Base interactions energy: -572.217 where: short stacking energy: -227.509 Base-Backbone interact. energy: -1.834 local terms energy: -250.041394 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -70.333 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: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -836.090285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.090285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.090285 (E_RNA) where: Base-Base interactions energy: -589.444 where: short stacking energy: -228.456 Base-Backbone interact. energy: -1.346 local terms energy: -245.300902 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -66.287 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: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -772.161010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.161010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.161010 (E_RNA) where: Base-Base interactions energy: -531.807 where: short stacking energy: -204.975 Base-Backbone interact. energy: -1.293 local terms energy: -239.061048 where: bonds (distance) C4'-P energy: -50.765 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -64.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -765.624500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.624500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.624500 (E_RNA) where: Base-Base interactions energy: -531.957 where: short stacking energy: -219.324 Base-Backbone interact. energy: 0.223 local terms energy: -233.890779 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -69.455 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -687.838589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.838589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.838589 (E_RNA) where: Base-Base interactions energy: -468.602 where: short stacking energy: -200.549 Base-Backbone interact. energy: -0.887 local terms energy: -218.349651 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -629.513037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.513037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.513037 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -169.307 Base-Backbone interact. energy: 0.146 local terms energy: -193.268543 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -44.459 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: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -561.369642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.369642 (E_RNA) where: Base-Base interactions energy: -370.552 where: short stacking energy: -186.007 Base-Backbone interact. energy: -0.394 local terms energy: -190.423719 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -448.308180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.308180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.308180 (E_RNA) where: Base-Base interactions energy: -267.161 where: short stacking energy: -111.950 Base-Backbone interact. energy: -3.309 local terms energy: -177.837786 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -15.507 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: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -387.854973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.854973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.854973 (E_RNA) where: Base-Base interactions energy: -249.013 where: short stacking energy: -111.397 Base-Backbone interact. energy: 1.791 local terms energy: -140.632694 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -18.651 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: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -193.306781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.306781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.306781 (E_RNA) where: Base-Base interactions energy: -68.955 where: short stacking energy: -65.540 Base-Backbone interact. energy: -0.324 local terms energy: -124.027421 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -6.780 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: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -808.347437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.347437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.347437 (E_RNA) where: Base-Base interactions energy: -564.255 where: short stacking energy: -233.879 Base-Backbone interact. energy: -1.573 local terms energy: -242.519501 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -69.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -827.923656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.923656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.923656 (E_RNA) where: Base-Base interactions energy: -594.713 where: short stacking energy: -230.782 Base-Backbone interact. energy: -0.766 local terms energy: -232.444557 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -67.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -768.956946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.956946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.956946 (E_RNA) where: Base-Base interactions energy: -551.312 where: short stacking energy: -211.746 Base-Backbone interact. energy: 1.362 local terms energy: -219.007735 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -64.730 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: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -760.531915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.531915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.531915 (E_RNA) where: Base-Base interactions energy: -541.250 where: short stacking energy: -216.615 Base-Backbone interact. energy: -0.740 local terms energy: -218.542086 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -55.052 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -60.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -728.352073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.352073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.352073 (E_RNA) where: Base-Base interactions energy: -500.986 where: short stacking energy: -209.635 Base-Backbone interact. energy: 1.800 local terms energy: -229.166231 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -68.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -689.064645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.064645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.064645 (E_RNA) where: Base-Base interactions energy: -465.037 where: short stacking energy: -192.126 Base-Backbone interact. energy: -0.475 local terms energy: -223.552436 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -60.192 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: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -554.141013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.141013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.141013 (E_RNA) where: Base-Base interactions energy: -353.704 where: short stacking energy: -159.169 Base-Backbone interact. energy: -1.395 local terms energy: -199.042647 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -383.225393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.225393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.225393 (E_RNA) where: Base-Base interactions energy: -240.115 where: short stacking energy: -113.362 Base-Backbone interact. energy: 2.849 local terms energy: -145.959507 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -11.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -407.014227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.014227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.014227 (E_RNA) where: Base-Base interactions energy: -258.973 where: short stacking energy: -103.607 Base-Backbone interact. energy: -2.517 local terms energy: -145.524131 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -190.120754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.120754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.120754 (E_RNA) where: Base-Base interactions energy: -52.015 where: short stacking energy: -49.868 Base-Backbone interact. energy: -0.004 local terms energy: -138.101823 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -22.091 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: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -816.538946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.538946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.538946 (E_RNA) where: Base-Base interactions energy: -564.672 where: short stacking energy: -231.627 Base-Backbone interact. energy: -1.324 local terms energy: -250.542355 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -71.695 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -832.910675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.910675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.910675 (E_RNA) where: Base-Base interactions energy: -590.714 where: short stacking energy: -239.052 Base-Backbone interact. energy: -0.773 local terms energy: -241.424478 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -65.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -784.892074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.892074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.892074 (E_RNA) where: Base-Base interactions energy: -544.856 where: short stacking energy: -209.208 Base-Backbone interact. energy: -1.342 local terms energy: -238.693588 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -64.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -749.432587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.432587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.432587 (E_RNA) where: Base-Base interactions energy: -513.521 where: short stacking energy: -204.024 Base-Backbone interact. energy: -2.568 local terms energy: -233.343158 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -62.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -721.717336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.717336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.717336 (E_RNA) where: Base-Base interactions energy: -495.770 where: short stacking energy: -207.240 Base-Backbone interact. energy: 0.321 local terms energy: -226.267738 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -65.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -693.083613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.083613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.083613 (E_RNA) where: Base-Base interactions energy: -473.260 where: short stacking energy: -201.035 Base-Backbone interact. energy: -0.496 local terms energy: -219.327867 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -59.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -558.270550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.270550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.270550 (E_RNA) where: Base-Base interactions energy: -366.858 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.869 local terms energy: -190.543682 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -423.446812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.446812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.446812 (E_RNA) where: Base-Base interactions energy: -250.074 where: short stacking energy: -123.728 Base-Backbone interact. energy: -0.367 local terms energy: -173.005902 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -28.624 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: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -407.300595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.300595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.300595 (E_RNA) where: Base-Base interactions energy: -271.233 where: short stacking energy: -102.741 Base-Backbone interact. energy: -1.253 local terms energy: -134.814589 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -13.458 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: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -195.122018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.122018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.122018 (E_RNA) where: Base-Base interactions energy: -75.747 where: short stacking energy: -64.207 Base-Backbone interact. energy: -0.250 local terms energy: -119.125144 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -819.139162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.139162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.139162 (E_RNA) where: Base-Base interactions energy: -563.437 where: short stacking energy: -251.132 Base-Backbone interact. energy: -0.780 local terms energy: -254.921556 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -71.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -833.452789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.452789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.452789 (E_RNA) where: Base-Base interactions energy: -584.674 where: short stacking energy: -238.295 Base-Backbone interact. energy: -0.780 local terms energy: -247.999039 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -66.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -776.757968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.757968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.757968 (E_RNA) where: Base-Base interactions energy: -562.453 where: short stacking energy: -214.861 Base-Backbone interact. energy: 3.222 local terms energy: -217.527310 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -749.512790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.512790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.512790 (E_RNA) where: Base-Base interactions energy: -525.719 where: short stacking energy: -210.547 Base-Backbone interact. energy: -1.238 local terms energy: -222.556493 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -62.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -702.449433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.449433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.449433 (E_RNA) where: Base-Base interactions energy: -479.153 where: short stacking energy: -201.250 Base-Backbone interact. energy: 4.028 local terms energy: -227.324942 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -699.240100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.240100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.240100 (E_RNA) where: Base-Base interactions energy: -480.278 where: short stacking energy: -185.120 Base-Backbone interact. energy: 1.209 local terms energy: -220.171116 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -63.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -527.140227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.140227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.140227 (E_RNA) where: Base-Base interactions energy: -343.356 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.267 local terms energy: -183.517276 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -42.192 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: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -427.624173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.624173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.624173 (E_RNA) where: Base-Base interactions energy: -266.019 where: short stacking energy: -136.152 Base-Backbone interact. energy: -1.835 local terms energy: -159.770945 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -31.941 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: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -378.758614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.758614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.758614 (E_RNA) where: Base-Base interactions energy: -233.469 where: short stacking energy: -87.341 Base-Backbone interact. energy: 1.378 local terms energy: -146.668045 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -4.257 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: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -178.835857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.835857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.835857 (E_RNA) where: Base-Base interactions energy: -62.243 where: short stacking energy: -49.676 Base-Backbone interact. energy: -0.651 local terms energy: -115.941942 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: 7.291 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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -850.017504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.017504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.017504 (E_RNA) where: Base-Base interactions energy: -596.025 where: short stacking energy: -233.050 Base-Backbone interact. energy: -0.092 local terms energy: -253.899858 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -66.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -810.745815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.745815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.745815 (E_RNA) where: Base-Base interactions energy: -564.951 where: short stacking energy: -222.419 Base-Backbone interact. energy: -1.345 local terms energy: -244.449915 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -70.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -765.826399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.826399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.826399 (E_RNA) where: Base-Base interactions energy: -535.360 where: short stacking energy: -220.445 Base-Backbone interact. energy: -0.989 local terms energy: -229.477483 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -70.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -758.206841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.206841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.206841 (E_RNA) where: Base-Base interactions energy: -525.804 where: short stacking energy: -188.976 Base-Backbone interact. energy: -1.209 local terms energy: -231.194219 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -729.418670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.418670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.418670 (E_RNA) where: Base-Base interactions energy: -512.439 where: short stacking energy: -201.188 Base-Backbone interact. energy: -0.723 local terms energy: -216.256832 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -683.541696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.541696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.541696 (E_RNA) where: Base-Base interactions energy: -466.506 where: short stacking energy: -187.032 Base-Backbone interact. energy: -0.224 local terms energy: -216.811456 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -62.078 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: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -528.872375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.872375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.872375 (E_RNA) where: Base-Base interactions energy: -345.074 where: short stacking energy: -143.070 Base-Backbone interact. energy: 2.852 local terms energy: -186.650901 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -33.200 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: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -450.059139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.059139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.059139 (E_RNA) where: Base-Base interactions energy: -283.835 where: short stacking energy: -142.945 Base-Backbone interact. energy: -0.276 local terms energy: -165.948210 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -31.379 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: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -387.641226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.641226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.641226 (E_RNA) where: Base-Base interactions energy: -255.139 where: short stacking energy: -112.421 Base-Backbone interact. energy: 1.002 local terms energy: -133.504728 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -193.216952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.216952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.216952 (E_RNA) where: Base-Base interactions energy: -70.621 where: short stacking energy: -53.761 Base-Backbone interact. energy: -1.179 local terms energy: -121.417296 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -831.487189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.487189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.487189 (E_RNA) where: Base-Base interactions energy: -594.961 where: short stacking energy: -216.476 Base-Backbone interact. energy: -0.315 local terms energy: -236.210778 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -65.576 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: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -792.623186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.623186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.623186 (E_RNA) where: Base-Base interactions energy: -554.281 where: short stacking energy: -220.486 Base-Backbone interact. energy: -1.743 local terms energy: -236.599382 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -67.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -792.347775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.347775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.347775 (E_RNA) where: Base-Base interactions energy: -558.618 where: short stacking energy: -236.337 Base-Backbone interact. energy: -0.666 local terms energy: -233.064148 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -70.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -726.150285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.150285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.150285 (E_RNA) where: Base-Base interactions energy: -498.883 where: short stacking energy: -213.006 Base-Backbone interact. energy: -0.598 local terms energy: -226.669770 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -58.278 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: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -747.590129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.590129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.590129 (E_RNA) where: Base-Base interactions energy: -521.947 where: short stacking energy: -192.437 Base-Backbone interact. energy: -0.036 local terms energy: -225.607456 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -63.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -676.361156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.361156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.361156 (E_RNA) where: Base-Base interactions energy: -481.593 where: short stacking energy: -204.330 Base-Backbone interact. energy: -0.368 local terms energy: -194.400984 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -63.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -508.664567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.664567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.664567 (E_RNA) where: Base-Base interactions energy: -310.923 where: short stacking energy: -143.969 Base-Backbone interact. energy: -0.499 local terms energy: -197.242783 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -443.409186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.409186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.409186 (E_RNA) where: Base-Base interactions energy: -268.787 where: short stacking energy: -137.267 Base-Backbone interact. energy: 0.572 local terms energy: -175.194164 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -337.989645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.989645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.989645 (E_RNA) where: Base-Base interactions energy: -184.815 where: short stacking energy: -95.563 Base-Backbone interact. energy: 0.363 local terms energy: -153.537299 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -18.992 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: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -188.175869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.175869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.175869 (E_RNA) where: Base-Base interactions energy: -66.009 where: short stacking energy: -62.609 Base-Backbone interact. energy: 0.379 local terms energy: -122.545201 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -802.338876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.338876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.338876 (E_RNA) where: Base-Base interactions energy: -567.036 where: short stacking energy: -233.965 Base-Backbone interact. energy: 1.369 local terms energy: -236.671693 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -65.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -830.356041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.356041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.356041 (E_RNA) where: Base-Base interactions energy: -590.500 where: short stacking energy: -231.224 Base-Backbone interact. energy: -0.654 local terms energy: -239.201365 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -63.833 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: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -747.962753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.962753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.962753 (E_RNA) where: Base-Base interactions energy: -511.443 where: short stacking energy: -203.349 Base-Backbone interact. energy: -1.177 local terms energy: -235.342565 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -64.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -748.151513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.151513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.151513 (E_RNA) where: Base-Base interactions energy: -514.648 where: short stacking energy: -207.256 Base-Backbone interact. energy: -0.831 local terms energy: -232.672772 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -725.737512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.737512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.737512 (E_RNA) where: Base-Base interactions energy: -510.403 where: short stacking energy: -192.906 Base-Backbone interact. energy: -0.787 local terms energy: -214.546995 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -54.610 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: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -703.140835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.140835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.140835 (E_RNA) where: Base-Base interactions energy: -489.543 where: short stacking energy: -186.617 Base-Backbone interact. energy: -0.343 local terms energy: -213.254769 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -460.471131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.471131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.471131 (E_RNA) where: Base-Base interactions energy: -271.858 where: short stacking energy: -137.497 Base-Backbone interact. energy: -0.780 local terms energy: -187.833431 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -456.897045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.897045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.897045 (E_RNA) where: Base-Base interactions energy: -275.465 where: short stacking energy: -132.924 Base-Backbone interact. energy: -1.116 local terms energy: -180.316480 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -29.756 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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -298.543149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.543149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.543149 (E_RNA) where: Base-Base interactions energy: -167.599 where: short stacking energy: -79.166 Base-Backbone interact. energy: 0.034 local terms energy: -130.978555 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -26.870 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: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -194.866601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.866601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.866601 (E_RNA) where: Base-Base interactions energy: -70.405 where: short stacking energy: -61.190 Base-Backbone interact. energy: -0.406 local terms energy: -124.055697 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: 5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -800.532812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.532812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.532812 (E_RNA) where: Base-Base interactions energy: -548.714 where: short stacking energy: -232.423 Base-Backbone interact. energy: -2.727 local terms energy: -249.091494 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -74.001 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -844.126078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.126078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.126078 (E_RNA) where: Base-Base interactions energy: -601.303 where: short stacking energy: -239.188 Base-Backbone interact. energy: -1.180 local terms energy: -241.643327 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -64.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -752.369086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.369086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.369086 (E_RNA) where: Base-Base interactions energy: -531.347 where: short stacking energy: -217.435 Base-Backbone interact. energy: -1.712 local terms energy: -219.309550 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -66.917 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: 403 Temperature: 1.050000 Total energy: -710.780807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.780807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.780807 (E_RNA) where: Base-Base interactions energy: -511.046 where: short stacking energy: -182.636 Base-Backbone interact. energy: 0.567 local terms energy: -200.301621 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -45.369 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: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -745.389553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.389553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.389553 (E_RNA) where: Base-Base interactions energy: -522.327 where: short stacking energy: -208.273 Base-Backbone interact. energy: -0.398 local terms energy: -222.664692 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -63.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -653.664894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.664894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.664894 (E_RNA) where: Base-Base interactions energy: -447.754 where: short stacking energy: -180.926 Base-Backbone interact. energy: 0.200 local terms energy: -206.110741 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -52.593 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: 403 Temperature: 1.200000 Total energy: -498.366620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.366620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.366620 (E_RNA) where: Base-Base interactions energy: -316.877 where: short stacking energy: -145.280 Base-Backbone interact. energy: -0.374 local terms energy: -181.115992 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -452.890102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.890102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.890102 (E_RNA) where: Base-Base interactions energy: -285.687 where: short stacking energy: -119.447 Base-Backbone interact. energy: -1.084 local terms energy: -166.119400 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -280.600513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.600513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.600513 (E_RNA) where: Base-Base interactions energy: -132.143 where: short stacking energy: -77.895 Base-Backbone interact. energy: -3.034 local terms energy: -145.423844 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -22.336 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: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -226.441774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.441774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.441774 (E_RNA) where: Base-Base interactions energy: -82.692 where: short stacking energy: -65.643 Base-Backbone interact. energy: -1.161 local terms energy: -142.588328 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: 0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -836.623656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.623656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.623656 (E_RNA) where: Base-Base interactions energy: -592.885 where: short stacking energy: -217.927 Base-Backbone interact. energy: -0.556 local terms energy: -243.182970 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -61.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -794.640389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.640389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.640389 (E_RNA) where: Base-Base interactions energy: -546.935 where: short stacking energy: -224.386 Base-Backbone interact. energy: -1.877 local terms energy: -245.828435 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -53.955 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -67.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -762.769103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.769103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.769103 (E_RNA) where: Base-Base interactions energy: -535.049 where: short stacking energy: -202.329 Base-Backbone interact. energy: -1.799 local terms energy: -225.920237 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -58.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -712.116936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.116936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.116936 (E_RNA) where: Base-Base interactions energy: -485.232 where: short stacking energy: -186.568 Base-Backbone interact. energy: -1.650 local terms energy: -225.235098 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -57.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -711.191095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.191095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.191095 (E_RNA) where: Base-Base interactions energy: -494.904 where: short stacking energy: -217.475 Base-Backbone interact. energy: -0.515 local terms energy: -215.772224 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -66.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -648.216689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.216689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.216689 (E_RNA) where: Base-Base interactions energy: -455.432 where: short stacking energy: -180.542 Base-Backbone interact. energy: -0.512 local terms energy: -192.271968 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -461.907747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.907747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.907747 (E_RNA) where: Base-Base interactions energy: -270.907 where: short stacking energy: -135.445 Base-Backbone interact. energy: 0.125 local terms energy: -191.124966 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -498.943927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.943927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.943927 (E_RNA) where: Base-Base interactions energy: -317.655 where: short stacking energy: -169.936 Base-Backbone interact. energy: -1.405 local terms energy: -179.884354 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -247.068376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.068376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.068376 (E_RNA) where: Base-Base interactions energy: -107.847 where: short stacking energy: -68.844 Base-Backbone interact. energy: -0.764 local terms energy: -138.457360 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -23.615 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: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -194.070846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.070846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.070846 (E_RNA) where: Base-Base interactions energy: -66.833 where: short stacking energy: -43.242 Base-Backbone interact. energy: -0.573 local terms energy: -126.664782 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: 9.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -836.847056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.847056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.847056 (E_RNA) where: Base-Base interactions energy: -586.636 where: short stacking energy: -212.521 Base-Backbone interact. energy: -0.468 local terms energy: -249.743004 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -63.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -771.183433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.183433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.183433 (E_RNA) where: Base-Base interactions energy: -543.677 where: short stacking energy: -216.766 Base-Backbone interact. energy: 0.242 local terms energy: -227.747847 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -66.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -770.312292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.312292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.312292 (E_RNA) where: Base-Base interactions energy: -543.951 where: short stacking energy: -220.882 Base-Backbone interact. energy: 0.740 local terms energy: -227.101349 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -63.525 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: 405 Temperature: 1.050000 Total energy: -707.777071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.777071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.777071 (E_RNA) where: Base-Base interactions energy: -511.833 where: short stacking energy: -192.480 Base-Backbone interact. energy: 0.888 local terms energy: -196.831346 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -721.048772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.048772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.048772 (E_RNA) where: Base-Base interactions energy: -494.049 where: short stacking energy: -195.503 Base-Backbone interact. energy: -0.094 local terms energy: -226.906164 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -57.501 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: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -666.528774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.528774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.528774 (E_RNA) where: Base-Base interactions energy: -454.841 where: short stacking energy: -193.490 Base-Backbone interact. energy: -0.752 local terms energy: -210.935711 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -458.239109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.239109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.239109 (E_RNA) where: Base-Base interactions energy: -278.081 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.470 local terms energy: -179.688203 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -461.025790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.025790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.025790 (E_RNA) where: Base-Base interactions energy: -280.015 where: short stacking energy: -119.348 Base-Backbone interact. energy: -0.615 local terms energy: -180.395104 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -265.319473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.319473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.319473 (E_RNA) where: Base-Base interactions energy: -126.337 where: short stacking energy: -66.734 Base-Backbone interact. energy: -1.422 local terms energy: -137.560451 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: 14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -200.533647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.533647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.533647 (E_RNA) where: Base-Base interactions energy: -69.872 where: short stacking energy: -55.340 Base-Backbone interact. energy: -1.466 local terms energy: -129.196119 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -19.071 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: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -834.837108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.837108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.837108 (E_RNA) where: Base-Base interactions energy: -589.470 where: short stacking energy: -224.387 Base-Backbone interact. energy: -1.770 local terms energy: -243.597795 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -63.771 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: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -756.103909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.103909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.103909 (E_RNA) where: Base-Base interactions energy: -523.409 where: short stacking energy: -206.367 Base-Backbone interact. energy: -1.076 local terms energy: -231.619081 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -756.463416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.463416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.463416 (E_RNA) where: Base-Base interactions energy: -520.046 where: short stacking energy: -193.182 Base-Backbone interact. energy: -0.315 local terms energy: -236.102483 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -750.650669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.650669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.650669 (E_RNA) where: Base-Base interactions energy: -528.807 where: short stacking energy: -209.769 Base-Backbone interact. energy: -0.578 local terms energy: -221.265425 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -745.471440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.471440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.471440 (E_RNA) where: Base-Base interactions energy: -523.453 where: short stacking energy: -210.185 Base-Backbone interact. energy: -0.878 local terms energy: -221.140148 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -65.747 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: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -669.639164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.639164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.639164 (E_RNA) where: Base-Base interactions energy: -441.106 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.371 local terms energy: -228.161912 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -55.831 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -490.247222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.247222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.247222 (E_RNA) where: Base-Base interactions energy: -293.273 where: short stacking energy: -148.999 Base-Backbone interact. energy: -0.098 local terms energy: -196.876386 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -436.475382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.475382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.475382 (E_RNA) where: Base-Base interactions energy: -264.786 where: short stacking energy: -131.698 Base-Backbone interact. energy: -0.540 local terms energy: -171.148970 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -35.846 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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -217.182133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.182133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.182133 (E_RNA) where: Base-Base interactions energy: -84.438 where: short stacking energy: -68.703 Base-Backbone interact. energy: -0.700 local terms energy: -132.043969 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -8.899 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: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -263.170301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.170301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.170301 (E_RNA) where: Base-Base interactions energy: -130.158 where: short stacking energy: -77.034 Base-Backbone interact. energy: 3.466 local terms energy: -136.478551 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -3.510 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: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -826.043672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.043672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.043672 (E_RNA) where: Base-Base interactions energy: -587.042 where: short stacking energy: -228.909 Base-Backbone interact. energy: -0.727 local terms energy: -238.274123 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -783.699473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.699473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.699473 (E_RNA) where: Base-Base interactions energy: -546.008 where: short stacking energy: -221.669 Base-Backbone interact. energy: -0.515 local terms energy: -237.176488 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -66.950 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: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -746.398084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.398084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.398084 (E_RNA) where: Base-Base interactions energy: -516.211 where: short stacking energy: -202.354 Base-Backbone interact. energy: -1.008 local terms energy: -229.179083 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -56.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -760.322703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.322703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.322703 (E_RNA) where: Base-Base interactions energy: -517.763 where: short stacking energy: -226.115 Base-Backbone interact. energy: -1.446 local terms energy: -241.113657 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -74.833 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: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -721.304642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.304642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.304642 (E_RNA) where: Base-Base interactions energy: -484.039 where: short stacking energy: -200.804 Base-Backbone interact. energy: -0.790 local terms energy: -236.474990 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -63.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -690.970844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.970844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.970844 (E_RNA) where: Base-Base interactions energy: -482.134 where: short stacking energy: -186.888 Base-Backbone interact. energy: -1.352 local terms energy: -207.484955 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -536.023311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.023311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.023311 (E_RNA) where: Base-Base interactions energy: -346.923 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.264 local terms energy: -188.836214 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -50.629 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: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -399.796516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.796516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.796516 (E_RNA) where: Base-Base interactions energy: -227.576 where: short stacking energy: -114.537 Base-Backbone interact. energy: -0.674 local terms energy: -171.546474 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -206.705786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.705786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.705786 (E_RNA) where: Base-Base interactions energy: -72.543 where: short stacking energy: -67.510 Base-Backbone interact. energy: -1.252 local terms energy: -132.911139 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -269.879312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.879312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.879312 (E_RNA) where: Base-Base interactions energy: -149.428 where: short stacking energy: -78.696 Base-Backbone interact. energy: 1.377 local terms energy: -121.828183 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -825.724685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.724685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.724685 (E_RNA) where: Base-Base interactions energy: -578.278 where: short stacking energy: -231.384 Base-Backbone interact. energy: -1.231 local terms energy: -246.215465 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -66.967 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -775.415483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.415483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.415483 (E_RNA) where: Base-Base interactions energy: -537.906 where: short stacking energy: -217.355 Base-Backbone interact. energy: 0.091 local terms energy: -237.600394 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -59.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -764.506248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.506248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.506248 (E_RNA) where: Base-Base interactions energy: -520.535 where: short stacking energy: -228.157 Base-Backbone interact. energy: -1.335 local terms energy: -242.636111 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -73.071 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: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -728.419466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.419466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.419466 (E_RNA) where: Base-Base interactions energy: -499.357 where: short stacking energy: -191.621 Base-Backbone interact. energy: 0.110 local terms energy: -229.173020 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -63.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -703.025401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.025401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.025401 (E_RNA) where: Base-Base interactions energy: -493.650 where: short stacking energy: -210.343 Base-Backbone interact. energy: -0.515 local terms energy: -208.859609 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -704.071435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.071435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.071435 (E_RNA) where: Base-Base interactions energy: -488.373 where: short stacking energy: -191.388 Base-Backbone interact. energy: -2.485 local terms energy: -213.213520 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -57.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -527.202169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.202169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.202169 (E_RNA) where: Base-Base interactions energy: -335.674 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.449 local terms energy: -191.079281 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -45.948 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: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -354.067813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.067813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.067813 (E_RNA) where: Base-Base interactions energy: -191.967 where: short stacking energy: -101.416 Base-Backbone interact. energy: -0.644 local terms energy: -161.456983 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -279.297088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.297088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.297088 (E_RNA) where: Base-Base interactions energy: -133.687 where: short stacking energy: -73.894 Base-Backbone interact. energy: -1.554 local terms energy: -144.056750 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -1.348 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: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -212.927896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.927896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.927896 (E_RNA) where: Base-Base interactions energy: -105.989 where: short stacking energy: -68.884 Base-Backbone interact. energy: -2.964 local terms energy: -103.974719 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: 8.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -833.979108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.979108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.979108 (E_RNA) where: Base-Base interactions energy: -584.375 where: short stacking energy: -225.434 Base-Backbone interact. energy: -0.408 local terms energy: -249.196657 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -63.487 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: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -780.989501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.989501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.989501 (E_RNA) where: Base-Base interactions energy: -541.690 where: short stacking energy: -214.966 Base-Backbone interact. energy: -0.582 local terms energy: -238.716781 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -791.457631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.457631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.457631 (E_RNA) where: Base-Base interactions energy: -531.957 where: short stacking energy: -217.226 Base-Backbone interact. energy: -0.231 local terms energy: -259.269923 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -72.177 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: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -733.240372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.240372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.240372 (E_RNA) where: Base-Base interactions energy: -507.434 where: short stacking energy: -219.475 Base-Backbone interact. energy: -0.850 local terms energy: -224.956645 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -63.954 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: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -730.920104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.920104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.920104 (E_RNA) where: Base-Base interactions energy: -490.472 where: short stacking energy: -210.417 Base-Backbone interact. energy: -0.672 local terms energy: -239.776102 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -677.671373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.671373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.671373 (E_RNA) where: Base-Base interactions energy: -482.834 where: short stacking energy: -197.197 Base-Backbone interact. energy: -0.100 local terms energy: -194.737597 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -519.715246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.715246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.715246 (E_RNA) where: Base-Base interactions energy: -325.355 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.527 local terms energy: -193.832961 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -328.802970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.802970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.802970 (E_RNA) where: Base-Base interactions energy: -170.135 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.629 local terms energy: -158.038463 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -17.279 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: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -260.737309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.737309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.737309 (E_RNA) where: Base-Base interactions energy: -118.884 where: short stacking energy: -77.349 Base-Backbone interact. energy: -1.039 local terms energy: -140.813982 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -199.110358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.110358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.110358 (E_RNA) where: Base-Base interactions energy: -80.542 where: short stacking energy: -51.173 Base-Backbone interact. energy: -0.357 local terms energy: -118.211709 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: 13.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -840.053732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.053732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.053732 (E_RNA) where: Base-Base interactions energy: -597.107 where: short stacking energy: -224.350 Base-Backbone interact. energy: -1.001 local terms energy: -241.945357 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -68.382 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: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -780.001299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.001299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.001299 (E_RNA) where: Base-Base interactions energy: -540.052 where: short stacking energy: -217.987 Base-Backbone interact. energy: 0.160 local terms energy: -240.108757 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -719.059422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.059422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.059422 (E_RNA) where: Base-Base interactions energy: -497.847 where: short stacking energy: -209.767 Base-Backbone interact. energy: -1.727 local terms energy: -219.485192 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -747.703164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.703164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.703164 (E_RNA) where: Base-Base interactions energy: -515.058 where: short stacking energy: -221.502 Base-Backbone interact. energy: -0.424 local terms energy: -232.220406 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -68.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -732.933464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.933464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.933464 (E_RNA) where: Base-Base interactions energy: -520.350 where: short stacking energy: -212.726 Base-Backbone interact. energy: -1.653 local terms energy: -210.930087 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -698.847117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.847117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.847117 (E_RNA) where: Base-Base interactions energy: -476.371 where: short stacking energy: -195.979 Base-Backbone interact. energy: -0.456 local terms energy: -222.020801 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -57.378 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: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -506.155839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.155839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.155839 (E_RNA) where: Base-Base interactions energy: -327.591 where: short stacking energy: -152.721 Base-Backbone interact. energy: 0.901 local terms energy: -179.466077 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -344.317663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.317663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.317663 (E_RNA) where: Base-Base interactions energy: -188.094 where: short stacking energy: -98.380 Base-Backbone interact. energy: 3.558 local terms energy: -159.781739 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -273.553885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.553885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.553885 (E_RNA) where: Base-Base interactions energy: -126.580 where: short stacking energy: -74.378 Base-Backbone interact. energy: -0.486 local terms energy: -146.487865 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -194.897066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.897066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.897066 (E_RNA) where: Base-Base interactions energy: -61.588 where: short stacking energy: -51.503 Base-Backbone interact. energy: -1.609 local terms energy: -131.700013 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: 6.746 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: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -817.805571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.805571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.805571 (E_RNA) where: Base-Base interactions energy: -578.480 where: short stacking energy: -221.260 Base-Backbone interact. energy: -0.919 local terms energy: -238.406724 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -784.390800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.390800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.390800 (E_RNA) where: Base-Base interactions energy: -540.456 where: short stacking energy: -216.932 Base-Backbone interact. energy: -1.859 local terms energy: -242.075919 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -58.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -735.097633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.097633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.097633 (E_RNA) where: Base-Base interactions energy: -508.279 where: short stacking energy: -222.689 Base-Backbone interact. energy: -1.402 local terms energy: -225.416184 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -64.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -748.321725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.321725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.321725 (E_RNA) where: Base-Base interactions energy: -529.002 where: short stacking energy: -211.708 Base-Backbone interact. energy: -0.982 local terms energy: -218.337177 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -67.674 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: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -728.936251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.936251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.936251 (E_RNA) where: Base-Base interactions energy: -504.599 where: short stacking energy: -200.431 Base-Backbone interact. energy: -0.645 local terms energy: -223.691795 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -66.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -715.099613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.099613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.099613 (E_RNA) where: Base-Base interactions energy: -506.095 where: short stacking energy: -182.203 Base-Backbone interact. energy: -1.102 local terms energy: -207.902642 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -512.995139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.995139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.995139 (E_RNA) where: Base-Base interactions energy: -320.333 where: short stacking energy: -148.942 Base-Backbone interact. energy: -0.877 local terms energy: -191.785076 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -343.718351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.718351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.718351 (E_RNA) where: Base-Base interactions energy: -179.608 where: short stacking energy: -100.293 Base-Backbone interact. energy: -0.914 local terms energy: -163.196234 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -15.811 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: 411 Temperature: 1.300000 Total energy: -300.208335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.208335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.208335 (E_RNA) where: Base-Base interactions energy: -145.681 where: short stacking energy: -89.444 Base-Backbone interact. energy: -1.407 local terms energy: -153.119993 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -13.617 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: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -190.495879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.495879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.495879 (E_RNA) where: Base-Base interactions energy: -78.714 where: short stacking energy: -59.827 Base-Backbone interact. energy: -1.542 local terms energy: -110.240788 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: 9.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -829.019770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.019770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.019770 (E_RNA) where: Base-Base interactions energy: -605.792 where: short stacking energy: -231.791 Base-Backbone interact. energy: -1.216 local terms energy: -222.011536 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -62.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -776.248364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.248364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.248364 (E_RNA) where: Base-Base interactions energy: -544.424 where: short stacking energy: -205.328 Base-Backbone interact. energy: 0.360 local terms energy: -232.184349 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -58.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -747.999446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.999446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.999446 (E_RNA) where: Base-Base interactions energy: -519.324 where: short stacking energy: -219.375 Base-Backbone interact. energy: 0.383 local terms energy: -229.059167 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -62.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -745.304924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.304924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.304924 (E_RNA) where: Base-Base interactions energy: -516.968 where: short stacking energy: -200.097 Base-Backbone interact. energy: -1.408 local terms energy: -226.928750 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -745.221337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.221337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.221337 (E_RNA) where: Base-Base interactions energy: -515.137 where: short stacking energy: -222.985 Base-Backbone interact. energy: 0.675 local terms energy: -230.759393 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -67.441 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: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -704.892944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.892944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.892944 (E_RNA) where: Base-Base interactions energy: -490.696 where: short stacking energy: -197.605 Base-Backbone interact. energy: -1.046 local terms energy: -213.150749 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -523.953363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.953363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.953363 (E_RNA) where: Base-Base interactions energy: -324.271 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.808 local terms energy: -198.874280 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -44.672 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: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -363.450495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.450495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.450495 (E_RNA) where: Base-Base interactions energy: -204.963 where: short stacking energy: -98.734 Base-Backbone interact. energy: 0.586 local terms energy: -159.072796 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -14.740 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: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -323.272236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.272236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.272236 (E_RNA) where: Base-Base interactions energy: -197.929 where: short stacking energy: -88.663 Base-Backbone interact. energy: 0.035 local terms energy: -125.378430 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -3.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -200.738134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.738134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.738134 (E_RNA) where: Base-Base interactions energy: -81.028 where: short stacking energy: -74.437 Base-Backbone interact. energy: -1.169 local terms energy: -118.540910 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -838.742042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.742042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.742042 (E_RNA) where: Base-Base interactions energy: -594.330 where: short stacking energy: -225.164 Base-Backbone interact. energy: 1.372 local terms energy: -245.784407 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -64.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -750.627780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.627780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.627780 (E_RNA) where: Base-Base interactions energy: -531.903 where: short stacking energy: -206.135 Base-Backbone interact. energy: -0.432 local terms energy: -218.293163 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -58.125 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -747.590018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.590018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.590018 (E_RNA) where: Base-Base interactions energy: -518.384 where: short stacking energy: -202.279 Base-Backbone interact. energy: -0.082 local terms energy: -229.124080 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -65.140 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: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -777.260009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.260009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.260009 (E_RNA) where: Base-Base interactions energy: -539.322 where: short stacking energy: -220.898 Base-Backbone interact. energy: -0.921 local terms energy: -237.016753 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -71.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -739.580355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.580355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.580355 (E_RNA) where: Base-Base interactions energy: -513.907 where: short stacking energy: -209.930 Base-Backbone interact. energy: -0.984 local terms energy: -224.689194 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -67.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -695.214214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.214214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.214214 (E_RNA) where: Base-Base interactions energy: -481.213 where: short stacking energy: -192.225 Base-Backbone interact. energy: 1.123 local terms energy: -215.125090 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -58.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -533.333459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.333459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.333459 (E_RNA) where: Base-Base interactions energy: -342.697 where: short stacking energy: -163.454 Base-Backbone interact. energy: 0.629 local terms energy: -191.265970 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -43.691 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: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -319.895094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.895094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.895094 (E_RNA) where: Base-Base interactions energy: -181.932 where: short stacking energy: -84.288 Base-Backbone interact. energy: -1.805 local terms energy: -136.158688 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -286.272398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.272398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.272398 (E_RNA) where: Base-Base interactions energy: -137.678 where: short stacking energy: -84.082 Base-Backbone interact. energy: 0.553 local terms energy: -149.147482 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -15.795 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: 413 Temperature: 1.350000 Total energy: -199.775579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.775579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.775579 (E_RNA) where: Base-Base interactions energy: -66.312 where: short stacking energy: -47.764 Base-Backbone interact. energy: -0.795 local terms energy: -132.667868 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: 8.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -826.839876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.839876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.839876 (E_RNA) where: Base-Base interactions energy: -586.365 where: short stacking energy: -223.126 Base-Backbone interact. energy: 0.740 local terms energy: -241.214837 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -61.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -755.321916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.321916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.321916 (E_RNA) where: Base-Base interactions energy: -535.396 where: short stacking energy: -222.652 Base-Backbone interact. energy: -0.517 local terms energy: -219.409295 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -750.660347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.660347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.660347 (E_RNA) where: Base-Base interactions energy: -517.439 where: short stacking energy: -206.890 Base-Backbone interact. energy: -1.186 local terms energy: -232.034978 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -67.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -766.404486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.404486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.404486 (E_RNA) where: Base-Base interactions energy: -533.184 where: short stacking energy: -220.973 Base-Backbone interact. energy: -1.157 local terms energy: -232.063231 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -71.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -733.277564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.277564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.277564 (E_RNA) where: Base-Base interactions energy: -501.458 where: short stacking energy: -208.793 Base-Backbone interact. energy: -2.102 local terms energy: -229.717670 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -65.393 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -700.473945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.473945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.473945 (E_RNA) where: Base-Base interactions energy: -480.477 where: short stacking energy: -190.935 Base-Backbone interact. energy: -0.899 local terms energy: -219.097992 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -56.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -534.907209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.907209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.907209 (E_RNA) where: Base-Base interactions energy: -335.852 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.492 local terms energy: -198.562914 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -48.201 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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -291.280271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.280271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.280271 (E_RNA) where: Base-Base interactions energy: -151.060 where: short stacking energy: -94.578 Base-Backbone interact. energy: -0.126 local terms energy: -140.094704 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -274.935185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.935185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.935185 (E_RNA) where: Base-Base interactions energy: -133.881 where: short stacking energy: -81.594 Base-Backbone interact. energy: 1.241 local terms energy: -142.294511 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -11.921 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: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -187.067642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.067642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.067642 (E_RNA) where: Base-Base interactions energy: -51.014 where: short stacking energy: -46.198 Base-Backbone interact. energy: -1.249 local terms energy: -134.804071 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: 7.581 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: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -824.974580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.974580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.974580 (E_RNA) where: Base-Base interactions energy: -589.524 where: short stacking energy: -231.760 Base-Backbone interact. energy: -0.357 local terms energy: -235.093858 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -64.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -792.935631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.935631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.935631 (E_RNA) where: Base-Base interactions energy: -548.559 where: short stacking energy: -225.044 Base-Backbone interact. energy: 0.108 local terms energy: -244.484965 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -743.919633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.919633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.919633 (E_RNA) where: Base-Base interactions energy: -508.853 where: short stacking energy: -219.791 Base-Backbone interact. energy: -0.161 local terms energy: -234.905184 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -67.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -750.215910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.215910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.215910 (E_RNA) where: Base-Base interactions energy: -529.970 where: short stacking energy: -220.346 Base-Backbone interact. energy: -0.247 local terms energy: -219.998554 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -69.674 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -746.605119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.605119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.605119 (E_RNA) where: Base-Base interactions energy: -512.862 where: short stacking energy: -215.317 Base-Backbone interact. energy: -0.604 local terms energy: -233.139814 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -66.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -706.151622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.151622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.151622 (E_RNA) where: Base-Base interactions energy: -481.590 where: short stacking energy: -197.613 Base-Backbone interact. energy: -0.217 local terms energy: -224.344624 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -59.870 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: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -532.710408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.710408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.710408 (E_RNA) where: Base-Base interactions energy: -339.606 where: short stacking energy: -176.556 Base-Backbone interact. energy: -0.424 local terms energy: -192.680778 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -357.303129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.303129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.303129 (E_RNA) where: Base-Base interactions energy: -217.793 where: short stacking energy: -107.031 Base-Backbone interact. energy: 1.177 local terms energy: -140.687394 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -303.841453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.841453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.841453 (E_RNA) where: Base-Base interactions energy: -177.751 where: short stacking energy: -93.444 Base-Backbone interact. energy: -0.627 local terms energy: -125.463086 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -206.832445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.832445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.832445 (E_RNA) where: Base-Base interactions energy: -69.875 where: short stacking energy: -50.154 Base-Backbone interact. energy: -0.036 local terms energy: -136.921721 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: 3.510 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: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -824.430264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.430264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.430264 (E_RNA) where: Base-Base interactions energy: -578.593 where: short stacking energy: -232.707 Base-Backbone interact. energy: -0.236 local terms energy: -245.600829 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -66.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -782.518587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.518587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.518587 (E_RNA) where: Base-Base interactions energy: -524.901 where: short stacking energy: -227.216 Base-Backbone interact. energy: -0.097 local terms energy: -257.519743 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -64.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -774.307901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.307901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.307901 (E_RNA) where: Base-Base interactions energy: -522.525 where: short stacking energy: -217.746 Base-Backbone interact. energy: -1.888 local terms energy: -249.895060 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -75.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -733.703297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.703297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.703297 (E_RNA) where: Base-Base interactions energy: -507.158 where: short stacking energy: -209.529 Base-Backbone interact. energy: -0.174 local terms energy: -226.370935 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -65.822 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: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -734.943268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.943268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.943268 (E_RNA) where: Base-Base interactions energy: -522.492 where: short stacking energy: -214.455 Base-Backbone interact. energy: 0.378 local terms energy: -212.828978 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -59.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -715.778451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.778451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.778451 (E_RNA) where: Base-Base interactions energy: -514.568 where: short stacking energy: -188.853 Base-Backbone interact. energy: -1.043 local terms energy: -200.167206 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -57.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -524.091467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.091467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.091467 (E_RNA) where: Base-Base interactions energy: -328.620 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.337 local terms energy: -195.134484 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -31.760 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: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -358.503043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.503043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.503043 (E_RNA) where: Base-Base interactions energy: -202.499 where: short stacking energy: -82.163 Base-Backbone interact. energy: -0.399 local terms energy: -155.604959 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -18.669 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: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -324.434210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.434210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.434210 (E_RNA) where: Base-Base interactions energy: -180.700 where: short stacking energy: -87.675 Base-Backbone interact. energy: -0.390 local terms energy: -143.344444 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -185.379491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.379491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.379491 (E_RNA) where: Base-Base interactions energy: -51.752 where: short stacking energy: -48.606 Base-Backbone interact. energy: -0.899 local terms energy: -132.729003 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -25.446 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: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -838.806984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.806984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.806984 (E_RNA) where: Base-Base interactions energy: -602.486 where: short stacking energy: -237.634 Base-Backbone interact. energy: -0.620 local terms energy: -235.701474 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -70.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -804.710090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.710090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.710090 (E_RNA) where: Base-Base interactions energy: -546.083 where: short stacking energy: -240.443 Base-Backbone interact. energy: -0.357 local terms energy: -258.269709 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -76.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -758.387345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.387345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.387345 (E_RNA) where: Base-Base interactions energy: -520.696 where: short stacking energy: -207.701 Base-Backbone interact. energy: 0.791 local terms energy: -238.482608 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -66.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -726.559956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.559956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.559956 (E_RNA) where: Base-Base interactions energy: -490.561 where: short stacking energy: -214.215 Base-Backbone interact. energy: -0.927 local terms energy: -235.072171 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -61.342 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: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -711.674104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.674104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.674104 (E_RNA) where: Base-Base interactions energy: -493.608 where: short stacking energy: -199.351 Base-Backbone interact. energy: -0.443 local terms energy: -217.623274 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -706.652643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.652643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.652643 (E_RNA) where: Base-Base interactions energy: -510.162 where: short stacking energy: -181.304 Base-Backbone interact. energy: -0.880 local terms energy: -195.610101 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -52.839 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: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -524.707487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.707487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.707487 (E_RNA) where: Base-Base interactions energy: -337.738 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.513 local terms energy: -186.456354 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -39.135 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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -309.983958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.983958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.983958 (E_RNA) where: Base-Base interactions energy: -166.710 where: short stacking energy: -73.557 Base-Backbone interact. energy: 0.100 local terms energy: -143.374062 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -316.629176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.629176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.629176 (E_RNA) where: Base-Base interactions energy: -158.684 where: short stacking energy: -66.497 Base-Backbone interact. energy: 0.681 local terms energy: -158.626727 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -10.778 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: 417 Temperature: 1.350000 Total energy: -202.835010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.835010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.835010 (E_RNA) where: Base-Base interactions energy: -75.566 where: short stacking energy: -75.172 Base-Backbone interact. energy: -0.585 local terms energy: -126.683955 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: 1.652 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: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -801.606288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.606288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.606288 (E_RNA) where: Base-Base interactions energy: -543.191 where: short stacking energy: -231.254 Base-Backbone interact. energy: -1.532 local terms energy: -256.883552 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -75.118 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -823.144401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.144401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.144401 (E_RNA) where: Base-Base interactions energy: -587.095 where: short stacking energy: -234.117 Base-Backbone interact. energy: 0.492 local terms energy: -236.541184 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -71.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -779.205123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.205123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.205123 (E_RNA) where: Base-Base interactions energy: -542.092 where: short stacking energy: -226.919 Base-Backbone interact. energy: -0.626 local terms energy: -236.486754 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -66.650 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: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -724.943944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.943944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.943944 (E_RNA) where: Base-Base interactions energy: -502.792 where: short stacking energy: -208.824 Base-Backbone interact. energy: 1.477 local terms energy: -223.629604 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -57.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -696.162470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.162470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.162470 (E_RNA) where: Base-Base interactions energy: -501.107 where: short stacking energy: -182.373 Base-Backbone interact. energy: -0.945 local terms energy: -194.110492 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -48.334 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: 418 Temperature: 1.150000 Total energy: -676.980070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.980070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.980070 (E_RNA) where: Base-Base interactions energy: -469.650 where: short stacking energy: -199.604 Base-Backbone interact. energy: 2.270 local terms energy: -209.600067 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -59.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -539.309884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.309884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.309884 (E_RNA) where: Base-Base interactions energy: -344.554 where: short stacking energy: -176.419 Base-Backbone interact. energy: -0.587 local terms energy: -194.169058 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.583 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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -314.493932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.493932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.493932 (E_RNA) where: Base-Base interactions energy: -168.086 where: short stacking energy: -97.895 Base-Backbone interact. energy: 1.579 local terms energy: -147.986999 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -301.897254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.897254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.897254 (E_RNA) where: Base-Base interactions energy: -165.456 where: short stacking energy: -92.529 Base-Backbone interact. energy: -0.883 local terms energy: -135.558210 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -189.504499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.504499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.504499 (E_RNA) where: Base-Base interactions energy: -54.196 where: short stacking energy: -49.606 Base-Backbone interact. energy: -1.115 local terms energy: -134.193085 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: 3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -811.984217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.984217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.984217 (E_RNA) where: Base-Base interactions energy: -558.834 where: short stacking energy: -247.362 Base-Backbone interact. energy: -1.244 local terms energy: -251.907087 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -78.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -827.146589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.146589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.146589 (E_RNA) where: Base-Base interactions energy: -579.796 where: short stacking energy: -225.701 Base-Backbone interact. energy: -2.804 local terms energy: -244.547236 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -65.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -763.262508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.262508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.262508 (E_RNA) where: Base-Base interactions energy: -531.453 where: short stacking energy: -228.450 Base-Backbone interact. energy: 1.432 local terms energy: -233.241654 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -62.799 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: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -734.685462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.685462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.685462 (E_RNA) where: Base-Base interactions energy: -537.938 where: short stacking energy: -205.483 Base-Backbone interact. energy: -1.012 local terms energy: -195.735859 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -53.737 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: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -675.252945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.252945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.252945 (E_RNA) where: Base-Base interactions energy: -451.210 where: short stacking energy: -188.719 Base-Backbone interact. energy: -0.439 local terms energy: -223.603994 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -56.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -656.179472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.179472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.179472 (E_RNA) where: Base-Base interactions energy: -458.115 where: short stacking energy: -200.972 Base-Backbone interact. energy: -0.476 local terms energy: -197.589015 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -60.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -506.912222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.912222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.912222 (E_RNA) where: Base-Base interactions energy: -314.447 where: short stacking energy: -144.364 Base-Backbone interact. energy: -0.232 local terms energy: -192.232978 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -315.523678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.523678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.523678 (E_RNA) where: Base-Base interactions energy: -152.748 where: short stacking energy: -77.778 Base-Backbone interact. energy: -2.408 local terms energy: -160.368043 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -322.170761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.170761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.170761 (E_RNA) where: Base-Base interactions energy: -180.403 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.197 local terms energy: -141.571215 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -12.260 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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -190.660190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.660190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.660190 (E_RNA) where: Base-Base interactions energy: -51.469 where: short stacking energy: -50.544 Base-Backbone interact. energy: -0.986 local terms energy: -138.205157 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -2.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -832.072678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.072678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.072678 (E_RNA) where: Base-Base interactions energy: -582.818 where: short stacking energy: -230.027 Base-Backbone interact. energy: 4.354 local terms energy: -253.609152 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -70.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -811.950616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.950616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.950616 (E_RNA) where: Base-Base interactions energy: -556.341 where: short stacking energy: -235.184 Base-Backbone interact. energy: -0.438 local terms energy: -255.171433 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -76.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -762.856672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.856672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.856672 (E_RNA) where: Base-Base interactions energy: -525.635 where: short stacking energy: -214.001 Base-Backbone interact. energy: -1.685 local terms energy: -235.537146 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -41.400 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -741.667063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.667063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.667063 (E_RNA) where: Base-Base interactions energy: -516.914 where: short stacking energy: -209.211 Base-Backbone interact. energy: -0.937 local terms energy: -223.816255 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -662.860028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.860028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.860028 (E_RNA) where: Base-Base interactions energy: -455.081 where: short stacking energy: -197.314 Base-Backbone interact. energy: -0.778 local terms energy: -207.000221 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -60.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -693.908867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.908867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.908867 (E_RNA) where: Base-Base interactions energy: -467.755 where: short stacking energy: -191.157 Base-Backbone interact. energy: -0.690 local terms energy: -225.463107 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -58.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -388.023002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.023002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.023002 (E_RNA) where: Base-Base interactions energy: -221.847 where: short stacking energy: -106.741 Base-Backbone interact. energy: -0.491 local terms energy: -165.685492 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -455.363919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.363919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.363919 (E_RNA) where: Base-Base interactions energy: -288.551 where: short stacking energy: -133.360 Base-Backbone interact. energy: 0.410 local terms energy: -167.222375 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -34.649 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: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -329.912065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.912065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.912065 (E_RNA) where: Base-Base interactions energy: -174.122 where: short stacking energy: -96.028 Base-Backbone interact. energy: 1.183 local terms energy: -156.973495 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -208.606790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.606790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.606790 (E_RNA) where: Base-Base interactions energy: -73.570 where: short stacking energy: -61.160 Base-Backbone interact. energy: -1.023 local terms energy: -134.014197 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: 0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -832.813823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.813823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.813823 (E_RNA) where: Base-Base interactions energy: -576.272 where: short stacking energy: -230.904 Base-Backbone interact. energy: -3.017 local terms energy: -253.524980 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -70.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -784.795394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.795394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.795394 (E_RNA) where: Base-Base interactions energy: -552.506 where: short stacking energy: -230.179 Base-Backbone interact. energy: -1.351 local terms energy: -230.938420 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -66.934 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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -782.000797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.000797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.000797 (E_RNA) where: Base-Base interactions energy: -533.425 where: short stacking energy: -230.742 Base-Backbone interact. energy: -1.064 local terms energy: -247.512651 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -74.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -756.309798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.309798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.309798 (E_RNA) where: Base-Base interactions energy: -514.638 where: short stacking energy: -211.402 Base-Backbone interact. energy: -0.064 local terms energy: -241.607933 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -66.769 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: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -677.007949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.007949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.007949 (E_RNA) where: Base-Base interactions energy: -468.862 where: short stacking energy: -182.219 Base-Backbone interact. energy: 0.022 local terms energy: -208.167967 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -54.194 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: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -735.622175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.622175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.622175 (E_RNA) where: Base-Base interactions energy: -513.187 where: short stacking energy: -211.321 Base-Backbone interact. energy: -0.276 local terms energy: -222.159227 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -61.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -363.548051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.548051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.548051 (E_RNA) where: Base-Base interactions energy: -199.814 where: short stacking energy: -106.766 Base-Backbone interact. energy: -0.150 local terms energy: -163.583590 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -23.799 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: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -452.795593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.795593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.795593 (E_RNA) where: Base-Base interactions energy: -284.594 where: short stacking energy: -137.654 Base-Backbone interact. energy: -0.761 local terms energy: -167.441295 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -288.671598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.671598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.671598 (E_RNA) where: Base-Base interactions energy: -153.302 where: short stacking energy: -88.290 Base-Backbone interact. energy: -0.356 local terms energy: -135.013644 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -195.680837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.680837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.680837 (E_RNA) where: Base-Base interactions energy: -76.551 where: short stacking energy: -64.629 Base-Backbone interact. energy: 0.241 local terms energy: -119.370573 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: 11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -843.355933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.355933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.355933 (E_RNA) where: Base-Base interactions energy: -596.525 where: short stacking energy: -236.853 Base-Backbone interact. energy: 3.483 local terms energy: -250.314276 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -72.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -814.772073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.772073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.772073 (E_RNA) where: Base-Base interactions energy: -555.390 where: short stacking energy: -221.861 Base-Backbone interact. energy: -0.320 local terms energy: -259.061697 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -70.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -770.606875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.606875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.606875 (E_RNA) where: Base-Base interactions energy: -517.719 where: short stacking energy: -216.395 Base-Backbone interact. energy: -1.672 local terms energy: -251.215795 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -70.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -732.710730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.710730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.710730 (E_RNA) where: Base-Base interactions energy: -507.503 where: short stacking energy: -204.282 Base-Backbone interact. energy: -1.033 local terms energy: -224.174537 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -64.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -721.971830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.971830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.971830 (E_RNA) where: Base-Base interactions energy: -502.268 where: short stacking energy: -197.903 Base-Backbone interact. energy: -1.512 local terms energy: -218.191104 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -62.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -652.794620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.794620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.794620 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -178.788 Base-Backbone interact. energy: -0.814 local terms energy: -216.871981 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -57.135 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: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -468.119672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.119672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.119672 (E_RNA) where: Base-Base interactions energy: -276.859 where: short stacking energy: -110.229 Base-Backbone interact. energy: -0.638 local terms energy: -190.623072 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -323.545336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.545336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.545336 (E_RNA) where: Base-Base interactions energy: -171.020 where: short stacking energy: -98.779 Base-Backbone interact. energy: -0.699 local terms energy: -151.826360 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -6.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -280.291712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.291712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.291712 (E_RNA) where: Base-Base interactions energy: -138.623 where: short stacking energy: -85.686 Base-Backbone interact. energy: 1.128 local terms energy: -142.797213 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -193.856197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.856197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.856197 (E_RNA) where: Base-Base interactions energy: -52.064 where: short stacking energy: -44.788 Base-Backbone interact. energy: -2.030 local terms energy: -139.762486 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: 11.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -842.130906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.130906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.130906 (E_RNA) where: Base-Base interactions energy: -595.877 where: short stacking energy: -231.185 Base-Backbone interact. energy: -1.648 local terms energy: -244.605555 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -69.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -804.270386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.270386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.270386 (E_RNA) where: Base-Base interactions energy: -576.579 where: short stacking energy: -228.703 Base-Backbone interact. energy: -1.428 local terms energy: -226.263607 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -66.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -765.507989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.507989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.507989 (E_RNA) where: Base-Base interactions energy: -521.923 where: short stacking energy: -218.126 Base-Backbone interact. energy: -0.047 local terms energy: -243.538514 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -73.696 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: 423 Temperature: 1.050000 Total energy: -742.087274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.087274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.087274 (E_RNA) where: Base-Base interactions energy: -516.116 where: short stacking energy: -204.810 Base-Backbone interact. energy: -1.365 local terms energy: -224.606883 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -721.204134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.204134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.204134 (E_RNA) where: Base-Base interactions energy: -496.545 where: short stacking energy: -194.360 Base-Backbone interact. energy: -1.783 local terms energy: -222.875543 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -681.178669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.178669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.178669 (E_RNA) where: Base-Base interactions energy: -462.249 where: short stacking energy: -204.370 Base-Backbone interact. energy: -0.554 local terms energy: -218.375288 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -61.838 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: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -463.446640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.446640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.446640 (E_RNA) where: Base-Base interactions energy: -274.870 where: short stacking energy: -126.472 Base-Backbone interact. energy: -0.579 local terms energy: -187.996817 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -30.865 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -331.408254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.408254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.408254 (E_RNA) where: Base-Base interactions energy: -180.966 where: short stacking energy: -102.901 Base-Backbone interact. energy: 0.103 local terms energy: -150.545239 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -12.754 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: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -275.183136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.183136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.183136 (E_RNA) where: Base-Base interactions energy: -131.669 where: short stacking energy: -66.544 Base-Backbone interact. energy: -1.282 local terms energy: -142.231826 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -191.284023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.284023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.284023 (E_RNA) where: Base-Base interactions energy: -61.815 where: short stacking energy: -61.815 Base-Backbone interact. energy: 0.198 local terms energy: -129.667254 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -5.775 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: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -833.106885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.106885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.106885 (E_RNA) where: Base-Base interactions energy: -583.039 where: short stacking energy: -238.886 Base-Backbone interact. energy: -0.531 local terms energy: -249.537000 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -72.245 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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -804.388379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.388379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.388379 (E_RNA) where: Base-Base interactions energy: -554.215 where: short stacking energy: -242.506 Base-Backbone interact. energy: -2.765 local terms energy: -247.408162 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -67.546 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: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -759.514503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.514503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.514503 (E_RNA) where: Base-Base interactions energy: -519.153 where: short stacking energy: -218.574 Base-Backbone interact. energy: -0.356 local terms energy: -240.005542 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -75.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -754.344666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.344666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.344666 (E_RNA) where: Base-Base interactions energy: -529.884 where: short stacking energy: -204.920 Base-Backbone interact. energy: -1.726 local terms energy: -222.734221 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -67.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -743.517135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.517135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.517135 (E_RNA) where: Base-Base interactions energy: -513.219 where: short stacking energy: -195.530 Base-Backbone interact. energy: -1.955 local terms energy: -228.343092 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -630.983794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.983794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.983794 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -183.199 Base-Backbone interact. energy: -0.330 local terms energy: -198.938652 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -456.353080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.353080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.353080 (E_RNA) where: Base-Base interactions energy: -277.179 where: short stacking energy: -120.943 Base-Backbone interact. energy: 1.842 local terms energy: -181.015836 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -332.203672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.203672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.203672 (E_RNA) where: Base-Base interactions energy: -179.012 where: short stacking energy: -96.021 Base-Backbone interact. energy: -2.219 local terms energy: -150.972188 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -288.095610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.095610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.095610 (E_RNA) where: Base-Base interactions energy: -145.869 where: short stacking energy: -87.443 Base-Backbone interact. energy: 0.011 local terms energy: -142.237272 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -6.025 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: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -197.903377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.903377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.903377 (E_RNA) where: Base-Base interactions energy: -72.901 where: short stacking energy: -58.873 Base-Backbone interact. energy: 1.487 local terms energy: -126.489138 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: 6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -822.910753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.910753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.910753 (E_RNA) where: Base-Base interactions energy: -584.296 where: short stacking energy: -224.809 Base-Backbone interact. energy: -1.585 local terms energy: -237.029529 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -808.783190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.783190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.783190 (E_RNA) where: Base-Base interactions energy: -549.848 where: short stacking energy: -240.806 Base-Backbone interact. energy: 1.558 local terms energy: -260.493001 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -75.170 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: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -771.175866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.175866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.175866 (E_RNA) where: Base-Base interactions energy: -531.882 where: short stacking energy: -223.811 Base-Backbone interact. energy: -0.622 local terms energy: -238.671941 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -76.131 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: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -763.647720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.647720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.647720 (E_RNA) where: Base-Base interactions energy: -535.859 where: short stacking energy: -212.276 Base-Backbone interact. energy: -0.326 local terms energy: -227.462313 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -69.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -723.207372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.207372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.207372 (E_RNA) where: Base-Base interactions energy: -506.564 where: short stacking energy: -219.766 Base-Backbone interact. energy: -0.608 local terms energy: -216.035241 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -63.616 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: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -641.493017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.493017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.493017 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -185.478 Base-Backbone interact. energy: -0.854 local terms energy: -211.622673 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -54.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -464.493687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.493687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.493687 (E_RNA) where: Base-Base interactions energy: -280.857 where: short stacking energy: -130.072 Base-Backbone interact. energy: -0.891 local terms energy: -182.745548 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -34.421 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: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -335.745832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.745832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.745832 (E_RNA) where: Base-Base interactions energy: -172.897 where: short stacking energy: -81.265 Base-Backbone interact. energy: -1.552 local terms energy: -161.296994 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -285.937518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.937518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.937518 (E_RNA) where: Base-Base interactions energy: -154.184 where: short stacking energy: -80.492 Base-Backbone interact. energy: 1.114 local terms energy: -132.867390 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -5.034 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: 425 Temperature: 1.350000 Total energy: -179.162569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.162569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.162569 (E_RNA) where: Base-Base interactions energy: -48.751 where: short stacking energy: -40.096 Base-Backbone interact. energy: -1.437 local terms energy: -128.974860 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.444 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: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -839.635254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.635254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.635254 (E_RNA) where: Base-Base interactions energy: -591.476 where: short stacking energy: -226.217 Base-Backbone interact. energy: -0.734 local terms energy: -247.425566 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -68.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -777.866505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.866505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.866505 (E_RNA) where: Base-Base interactions energy: -534.740 where: short stacking energy: -208.054 Base-Backbone interact. energy: -1.399 local terms energy: -241.727300 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -64.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -777.178453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.178453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.178453 (E_RNA) where: Base-Base interactions energy: -530.896 where: short stacking energy: -204.852 Base-Backbone interact. energy: -1.076 local terms energy: -245.206303 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -67.646 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: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -764.073483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.073483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.073483 (E_RNA) where: Base-Base interactions energy: -521.238 where: short stacking energy: -222.832 Base-Backbone interact. energy: -0.603 local terms energy: -242.232533 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -69.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -706.220833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.220833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.220833 (E_RNA) where: Base-Base interactions energy: -485.955 where: short stacking energy: -203.846 Base-Backbone interact. energy: -0.358 local terms energy: -219.907999 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -59.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -658.604686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.604686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.604686 (E_RNA) where: Base-Base interactions energy: -449.219 where: short stacking energy: -199.848 Base-Backbone interact. energy: -1.269 local terms energy: -208.117053 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -53.511 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: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -477.829396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.829396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.829396 (E_RNA) where: Base-Base interactions energy: -292.629 where: short stacking energy: -147.197 Base-Backbone interact. energy: -0.243 local terms energy: -184.957595 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -336.954920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.954920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.954920 (E_RNA) where: Base-Base interactions energy: -181.380 where: short stacking energy: -87.852 Base-Backbone interact. energy: -1.198 local terms energy: -154.376898 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -13.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -299.385063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.385063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.385063 (E_RNA) where: Base-Base interactions energy: -157.780 where: short stacking energy: -75.252 Base-Backbone interact. energy: -1.564 local terms energy: -140.040799 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: 2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -191.283023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.283023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.283023 (E_RNA) where: Base-Base interactions energy: -60.986 where: short stacking energy: -55.744 Base-Backbone interact. energy: -0.087 local terms energy: -130.210040 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: 6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -829.063711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.063711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.063711 (E_RNA) where: Base-Base interactions energy: -585.911 where: short stacking energy: -238.748 Base-Backbone interact. energy: -0.941 local terms energy: -242.211461 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -65.303 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: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -807.950877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.950877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.950877 (E_RNA) where: Base-Base interactions energy: -549.201 where: short stacking energy: -217.299 Base-Backbone interact. energy: -0.455 local terms energy: -258.295123 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -71.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -768.780217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.780217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.780217 (E_RNA) where: Base-Base interactions energy: -525.146 where: short stacking energy: -223.394 Base-Backbone interact. energy: 0.106 local terms energy: -243.740470 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -66.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -758.276171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.276171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.276171 (E_RNA) where: Base-Base interactions energy: -506.240 where: short stacking energy: -228.278 Base-Backbone interact. energy: -0.625 local terms energy: -251.410755 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -75.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -731.810528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.810528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.810528 (E_RNA) where: Base-Base interactions energy: -501.175 where: short stacking energy: -194.040 Base-Backbone interact. energy: 0.026 local terms energy: -230.660957 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -54.936 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -613.945550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.945550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.945550 (E_RNA) where: Base-Base interactions energy: -407.687 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.603 local terms energy: -205.655755 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -472.767829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.767829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.767829 (E_RNA) where: Base-Base interactions energy: -283.307 where: short stacking energy: -129.233 Base-Backbone interact. energy: 5.015 local terms energy: -194.476671 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -30.067 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -329.082332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.082332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.082332 (E_RNA) where: Base-Base interactions energy: -163.675 where: short stacking energy: -92.557 Base-Backbone interact. energy: 0.040 local terms energy: -165.446573 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -304.959049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.959049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.959049 (E_RNA) where: Base-Base interactions energy: -173.054 where: short stacking energy: -74.193 Base-Backbone interact. energy: -1.072 local terms energy: -130.832632 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: 0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -193.750100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.750100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.750100 (E_RNA) where: Base-Base interactions energy: -57.327 where: short stacking energy: -51.783 Base-Backbone interact. energy: -1.456 local terms energy: -134.967371 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: 1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -837.404604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.404604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.404604 (E_RNA) where: Base-Base interactions energy: -594.738 where: short stacking energy: -246.934 Base-Backbone interact. energy: -0.994 local terms energy: -241.672403 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -68.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -790.663410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.663410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.663410 (E_RNA) where: Base-Base interactions energy: -552.828 where: short stacking energy: -219.559 Base-Backbone interact. energy: -0.768 local terms energy: -237.067437 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -62.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -753.616221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.616221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.616221 (E_RNA) where: Base-Base interactions energy: -515.870 where: short stacking energy: -212.779 Base-Backbone interact. energy: -0.903 local terms energy: -236.843620 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -70.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -755.416012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.416012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.416012 (E_RNA) where: Base-Base interactions energy: -514.158 where: short stacking energy: -226.697 Base-Backbone interact. energy: -0.934 local terms energy: -240.324996 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -72.146 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: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -686.079332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.079332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.079332 (E_RNA) where: Base-Base interactions energy: -461.652 where: short stacking energy: -183.168 Base-Backbone interact. energy: -0.972 local terms energy: -223.454850 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -607.839264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.839264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.839264 (E_RNA) where: Base-Base interactions energy: -405.455 where: short stacking energy: -174.597 Base-Backbone interact. energy: -1.280 local terms energy: -201.104013 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -490.060242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.060242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.060242 (E_RNA) where: Base-Base interactions energy: -300.822 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.399 local terms energy: -188.839547 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -323.770798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.770798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.770798 (E_RNA) where: Base-Base interactions energy: -173.820 where: short stacking energy: -80.900 Base-Backbone interact. energy: -0.748 local terms energy: -149.202428 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -267.400384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.400384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.400384 (E_RNA) where: Base-Base interactions energy: -124.428 where: short stacking energy: -69.267 Base-Backbone interact. energy: -1.059 local terms energy: -141.913632 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -209.384787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.384787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.384787 (E_RNA) where: Base-Base interactions energy: -80.829 where: short stacking energy: -74.447 Base-Backbone interact. energy: 7.696 local terms energy: -136.251665 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -843.683934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.683934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.683934 (E_RNA) where: Base-Base interactions energy: -588.260 where: short stacking energy: -238.265 Base-Backbone interact. energy: -1.730 local terms energy: -253.694187 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -71.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -781.336259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.336259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.336259 (E_RNA) where: Base-Base interactions energy: -521.454 where: short stacking energy: -224.219 Base-Backbone interact. energy: -0.358 local terms energy: -259.524409 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -66.166 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: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -772.421796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.421796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.421796 (E_RNA) where: Base-Base interactions energy: -540.004 where: short stacking energy: -203.411 Base-Backbone interact. energy: 2.702 local terms energy: -235.119848 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -61.369 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: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -770.245464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.245464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.245464 (E_RNA) where: Base-Base interactions energy: -527.066 where: short stacking energy: -218.292 Base-Backbone interact. energy: -0.764 local terms energy: -242.415792 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -74.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -704.346716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.346716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.346716 (E_RNA) where: Base-Base interactions energy: -488.276 where: short stacking energy: -205.049 Base-Backbone interact. energy: -0.479 local terms energy: -215.592381 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -57.545 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -635.863774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.863774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.863774 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -198.962 Base-Backbone interact. energy: 2.007 local terms energy: -208.720046 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -472.120593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.120593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.120593 (E_RNA) where: Base-Base interactions energy: -304.057 where: short stacking energy: -133.251 Base-Backbone interact. energy: -0.743 local terms energy: -167.320366 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -289.110427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.110427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.110427 (E_RNA) where: Base-Base interactions energy: -148.361 where: short stacking energy: -92.860 Base-Backbone interact. energy: -0.886 local terms energy: -139.862740 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -330.223249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.223249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.223249 (E_RNA) where: Base-Base interactions energy: -171.274 where: short stacking energy: -97.130 Base-Backbone interact. energy: 1.943 local terms energy: -160.891593 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -26.299 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: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -197.840361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.840361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.840361 (E_RNA) where: Base-Base interactions energy: -76.103 where: short stacking energy: -69.639 Base-Backbone interact. energy: -0.790 local terms energy: -120.947510 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -6.660 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: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -846.653340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.653340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.653340 (E_RNA) where: Base-Base interactions energy: -596.465 where: short stacking energy: -228.368 Base-Backbone interact. energy: -0.333 local terms energy: -249.855301 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -66.612 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: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -761.222456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.222456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.222456 (E_RNA) where: Base-Base interactions energy: -529.241 where: short stacking energy: -206.608 Base-Backbone interact. energy: -2.019 local terms energy: -229.962000 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -60.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -776.823001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.823001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.823001 (E_RNA) where: Base-Base interactions energy: -531.121 where: short stacking energy: -212.857 Base-Backbone interact. energy: -0.250 local terms energy: -245.452406 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -75.799 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: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -739.787231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.787231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.787231 (E_RNA) where: Base-Base interactions energy: -526.863 where: short stacking energy: -195.037 Base-Backbone interact. energy: 2.254 local terms energy: -215.178093 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -58.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -740.266948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.266948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.266948 (E_RNA) where: Base-Base interactions energy: -526.246 where: short stacking energy: -206.377 Base-Backbone interact. energy: -0.497 local terms energy: -213.524064 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -647.824205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.824205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.824205 (E_RNA) where: Base-Base interactions energy: -448.743 where: short stacking energy: -182.714 Base-Backbone interact. energy: 0.473 local terms energy: -199.554363 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -457.498381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.498381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.498381 (E_RNA) where: Base-Base interactions energy: -277.904 where: short stacking energy: -131.848 Base-Backbone interact. energy: -1.237 local terms energy: -178.357789 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -33.404 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: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -331.517412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.517412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.517412 (E_RNA) where: Base-Base interactions energy: -160.347 where: short stacking energy: -91.340 Base-Backbone interact. energy: -0.510 local terms energy: -170.660104 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -309.914715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.914715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.914715 (E_RNA) where: Base-Base interactions energy: -172.218 where: short stacking energy: -85.062 Base-Backbone interact. energy: -0.680 local terms energy: -137.016667 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -9.364 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: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -189.566945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.566945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.566945 (E_RNA) where: Base-Base interactions energy: -56.933 where: short stacking energy: -46.737 Base-Backbone interact. energy: 0.008 local terms energy: -132.641989 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -2.351 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: 431 Temperature: 0.900000 Total energy: -840.987649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.987649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.987649 (E_RNA) where: Base-Base interactions energy: -581.337 where: short stacking energy: -238.732 Base-Backbone interact. energy: -0.643 local terms energy: -259.008343 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -73.560 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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -761.313189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.313189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.313189 (E_RNA) where: Base-Base interactions energy: -527.006 where: short stacking energy: -215.135 Base-Backbone interact. energy: -0.271 local terms energy: -234.036004 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -766.348447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.348447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.348447 (E_RNA) where: Base-Base interactions energy: -515.586 where: short stacking energy: -229.124 Base-Backbone interact. energy: -1.453 local terms energy: -249.310321 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -76.086 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: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -741.933982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.933982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.933982 (E_RNA) where: Base-Base interactions energy: -522.779 where: short stacking energy: -205.252 Base-Backbone interact. energy: -0.983 local terms energy: -218.171832 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -60.024 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: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -705.712314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.712314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.712314 (E_RNA) where: Base-Base interactions energy: -479.272 where: short stacking energy: -207.892 Base-Backbone interact. energy: -1.139 local terms energy: -225.302216 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -619.929362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.929362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.929362 (E_RNA) where: Base-Base interactions energy: -422.558 where: short stacking energy: -196.501 Base-Backbone interact. energy: -0.206 local terms energy: -197.164761 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -60.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -473.091670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.091670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.091670 (E_RNA) where: Base-Base interactions energy: -270.186 where: short stacking energy: -129.921 Base-Backbone interact. energy: 1.063 local terms energy: -203.968630 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -350.581674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.581674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.581674 (E_RNA) where: Base-Base interactions energy: -200.242 where: short stacking energy: -106.293 Base-Backbone interact. energy: -0.666 local terms energy: -149.673585 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -20.498 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -281.515089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.515089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.515089 (E_RNA) where: Base-Base interactions energy: -136.214 where: short stacking energy: -70.276 Base-Backbone interact. energy: -1.985 local terms energy: -143.315721 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -184.406104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.406104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.406104 (E_RNA) where: Base-Base interactions energy: -60.964 where: short stacking energy: -49.861 Base-Backbone interact. energy: -0.175 local terms energy: -123.267460 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: 12.953 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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -838.172637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.172637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.172637 (E_RNA) where: Base-Base interactions energy: -579.524 where: short stacking energy: -222.451 Base-Backbone interact. energy: -1.110 local terms energy: -257.537714 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -71.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -773.234098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.234098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.234098 (E_RNA) where: Base-Base interactions energy: -536.398 where: short stacking energy: -211.084 Base-Backbone interact. energy: 1.354 local terms energy: -238.190153 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -770.894995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.894995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.894995 (E_RNA) where: Base-Base interactions energy: -518.519 where: short stacking energy: -233.293 Base-Backbone interact. energy: -0.644 local terms energy: -251.732636 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -82.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -724.647761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.647761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.647761 (E_RNA) where: Base-Base interactions energy: -496.848 where: short stacking energy: -194.282 Base-Backbone interact. energy: -1.170 local terms energy: -226.630422 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -723.308132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.308132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.308132 (E_RNA) where: Base-Base interactions energy: -509.421 where: short stacking energy: -210.732 Base-Backbone interact. energy: -0.580 local terms energy: -213.307020 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -62.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -619.417873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.417873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.417873 (E_RNA) where: Base-Base interactions energy: -426.707 where: short stacking energy: -181.949 Base-Backbone interact. energy: -1.864 local terms energy: -190.847758 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -454.457699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.457699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.457699 (E_RNA) where: Base-Base interactions energy: -292.118 where: short stacking energy: -112.879 Base-Backbone interact. energy: -1.214 local terms energy: -161.126296 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -396.524494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.524494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.524494 (E_RNA) where: Base-Base interactions energy: -226.931 where: short stacking energy: -109.995 Base-Backbone interact. energy: -0.122 local terms energy: -169.471306 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -238.129754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.129754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.129754 (E_RNA) where: Base-Base interactions energy: -108.488 where: short stacking energy: -67.968 Base-Backbone interact. energy: -0.320 local terms energy: -129.321862 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -275.912399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.912399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.912399 (E_RNA) where: Base-Base interactions energy: -132.342 where: short stacking energy: -76.143 Base-Backbone interact. energy: -1.487 local terms energy: -142.083493 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -6.152 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: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -847.081927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.081927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.081927 (E_RNA) where: Base-Base interactions energy: -592.156 where: short stacking energy: -231.171 Base-Backbone interact. energy: -0.831 local terms energy: -254.095718 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -44.799 tors. eta vs tors. theta energy: -74.674 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -807.582710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.582710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.582710 (E_RNA) where: Base-Base interactions energy: -551.965 where: short stacking energy: -239.181 Base-Backbone interact. energy: -1.169 local terms energy: -254.448025 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -77.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -753.167249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.167249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.167249 (E_RNA) where: Base-Base interactions energy: -522.160 where: short stacking energy: -204.151 Base-Backbone interact. energy: -0.276 local terms energy: -230.731768 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -63.532 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: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -741.440970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.440970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.440970 (E_RNA) where: Base-Base interactions energy: -514.405 where: short stacking energy: -197.340 Base-Backbone interact. energy: -0.819 local terms energy: -226.217539 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -61.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -720.078430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.078430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.078430 (E_RNA) where: Base-Base interactions energy: -507.271 where: short stacking energy: -199.974 Base-Backbone interact. energy: -0.363 local terms energy: -212.444478 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -632.694797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.694797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.694797 (E_RNA) where: Base-Base interactions energy: -427.781 where: short stacking energy: -178.735 Base-Backbone interact. energy: -0.225 local terms energy: -204.688635 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -455.480225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.480225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.480225 (E_RNA) where: Base-Base interactions energy: -263.961 where: short stacking energy: -123.795 Base-Backbone interact. energy: 0.093 local terms energy: -191.611693 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -395.901573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.901573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.901573 (E_RNA) where: Base-Base interactions energy: -222.430 where: short stacking energy: -96.347 Base-Backbone interact. energy: -0.481 local terms energy: -172.990542 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -31.343 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: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -223.565757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.565757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.565757 (E_RNA) where: Base-Base interactions energy: -88.718 where: short stacking energy: -49.675 Base-Backbone interact. energy: -0.742 local terms energy: -134.105569 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: 1.035 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: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -277.876709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.876709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.876709 (E_RNA) where: Base-Base interactions energy: -156.342 where: short stacking energy: -69.839 Base-Backbone interact. energy: -0.380 local terms energy: -121.154077 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -9.111 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -840.272173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.272173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.272173 (E_RNA) where: Base-Base interactions energy: -585.865 where: short stacking energy: -232.498 Base-Backbone interact. energy: -0.567 local terms energy: -253.840693 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -75.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -785.441151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.441151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.441151 (E_RNA) where: Base-Base interactions energy: -541.359 where: short stacking energy: -240.750 Base-Backbone interact. energy: -0.215 local terms energy: -243.866911 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -71.948 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: 434 Temperature: 1.000000 Total energy: -746.437961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.437961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.437961 (E_RNA) where: Base-Base interactions energy: -522.479 where: short stacking energy: -213.727 Base-Backbone interact. energy: -1.012 local terms energy: -222.946537 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -748.388940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.388940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.388940 (E_RNA) where: Base-Base interactions energy: -531.016 where: short stacking energy: -214.965 Base-Backbone interact. energy: -0.630 local terms energy: -216.743665 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -62.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -672.109385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.109385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.109385 (E_RNA) where: Base-Base interactions energy: -465.506 where: short stacking energy: -185.859 Base-Backbone interact. energy: -0.061 local terms energy: -206.541745 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -693.971161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.971161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.971161 (E_RNA) where: Base-Base interactions energy: -478.550 where: short stacking energy: -192.403 Base-Backbone interact. energy: -0.916 local terms energy: -214.504686 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -65.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -459.909477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.909477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.909477 (E_RNA) where: Base-Base interactions energy: -275.289 where: short stacking energy: -130.234 Base-Backbone interact. energy: -0.381 local terms energy: -184.239369 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -389.073701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.073701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.073701 (E_RNA) where: Base-Base interactions energy: -219.898 where: short stacking energy: -92.948 Base-Backbone interact. energy: -1.020 local terms energy: -168.154894 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -28.409 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: 434 Temperature: 1.300000 Total energy: -315.369304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.369304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.369304 (E_RNA) where: Base-Base interactions energy: -164.987 where: short stacking energy: -82.060 Base-Backbone interact. energy: -2.767 local terms energy: -147.616100 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -223.791407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.791407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.791407 (E_RNA) where: Base-Base interactions energy: -98.249 where: short stacking energy: -71.470 Base-Backbone interact. energy: -1.363 local terms energy: -124.179061 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -847.354252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.354252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.354252 (E_RNA) where: Base-Base interactions energy: -597.024 where: short stacking energy: -247.710 Base-Backbone interact. energy: 0.261 local terms energy: -250.591074 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -74.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -813.843000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.843000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.843000 (E_RNA) where: Base-Base interactions energy: -560.344 where: short stacking energy: -237.229 Base-Backbone interact. energy: -0.482 local terms energy: -253.017030 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -78.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -725.793072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.793072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.793072 (E_RNA) where: Base-Base interactions energy: -496.050 where: short stacking energy: -183.550 Base-Backbone interact. energy: -1.406 local terms energy: -228.336600 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -765.055380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.055380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.055380 (E_RNA) where: Base-Base interactions energy: -538.608 where: short stacking energy: -214.603 Base-Backbone interact. energy: 1.375 local terms energy: -227.821964 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -66.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -669.329832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.329832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.329832 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -199.078 Base-Backbone interact. energy: -0.177 local terms energy: -231.509514 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -57.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -678.970532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.970532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.970532 (E_RNA) where: Base-Base interactions energy: -462.066 where: short stacking energy: -189.722 Base-Backbone interact. energy: -1.720 local terms energy: -215.184189 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -486.758406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.758406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.758406 (E_RNA) where: Base-Base interactions energy: -305.582 where: short stacking energy: -139.284 Base-Backbone interact. energy: -0.382 local terms energy: -180.794896 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -376.876134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.876134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.876134 (E_RNA) where: Base-Base interactions energy: -224.178 where: short stacking energy: -98.994 Base-Backbone interact. energy: -0.865 local terms energy: -151.833249 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -14.013 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: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -279.627048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.627048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.627048 (E_RNA) where: Base-Base interactions energy: -140.021 where: short stacking energy: -71.542 Base-Backbone interact. energy: -0.534 local terms energy: -139.071431 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: 0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -185.206979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.206979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.206979 (E_RNA) where: Base-Base interactions energy: -72.091 where: short stacking energy: -58.318 Base-Backbone interact. energy: -1.449 local terms energy: -111.667470 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: 9.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -840.144092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.144092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.144092 (E_RNA) where: Base-Base interactions energy: -582.095 where: short stacking energy: -236.085 Base-Backbone interact. energy: -0.616 local terms energy: -257.433143 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -72.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -788.437501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.437501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.437501 (E_RNA) where: Base-Base interactions energy: -541.859 where: short stacking energy: -219.453 Base-Backbone interact. energy: -0.059 local terms energy: -246.519687 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -77.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -771.355378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.355378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.355378 (E_RNA) where: Base-Base interactions energy: -542.320 where: short stacking energy: -220.018 Base-Backbone interact. energy: -0.617 local terms energy: -228.418269 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -736.832819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.832819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.832819 (E_RNA) where: Base-Base interactions energy: -521.612 where: short stacking energy: -191.119 Base-Backbone interact. energy: -2.500 local terms energy: -212.720971 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -47.446 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: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -696.233455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.233455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.233455 (E_RNA) where: Base-Base interactions energy: -481.970 where: short stacking energy: -204.699 Base-Backbone interact. energy: -0.650 local terms energy: -213.613070 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -62.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -653.961200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.961200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.961200 (E_RNA) where: Base-Base interactions energy: -442.863 where: short stacking energy: -190.953 Base-Backbone interact. energy: 0.318 local terms energy: -211.416310 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -59.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -488.647203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.647203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.647203 (E_RNA) where: Base-Base interactions energy: -295.435 where: short stacking energy: -133.486 Base-Backbone interact. energy: -0.275 local terms energy: -192.936827 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -388.364814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.364814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.364814 (E_RNA) where: Base-Base interactions energy: -223.754 where: short stacking energy: -109.466 Base-Backbone interact. energy: -1.586 local terms energy: -163.024840 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -13.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -297.742082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.742082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.742082 (E_RNA) where: Base-Base interactions energy: -165.341 where: short stacking energy: -91.371 Base-Backbone interact. energy: -0.626 local terms energy: -131.774808 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -193.208066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.208066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.208066 (E_RNA) where: Base-Base interactions energy: -65.657 where: short stacking energy: -63.621 Base-Backbone interact. energy: 0.719 local terms energy: -128.269898 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -4.548 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: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -838.299624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.299624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.299624 (E_RNA) where: Base-Base interactions energy: -585.627 where: short stacking energy: -242.788 Base-Backbone interact. energy: 0.424 local terms energy: -253.096199 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -69.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -798.955373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.955373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.955373 (E_RNA) where: Base-Base interactions energy: -545.957 where: short stacking energy: -241.969 Base-Backbone interact. energy: -0.813 local terms energy: -252.185071 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -78.317 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: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -774.073743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.073743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.073743 (E_RNA) where: Base-Base interactions energy: -528.808 where: short stacking energy: -206.495 Base-Backbone interact. energy: -2.384 local terms energy: -242.882002 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -64.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -729.589335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.589335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.589335 (E_RNA) where: Base-Base interactions energy: -496.564 where: short stacking energy: -197.115 Base-Backbone interact. energy: -1.598 local terms energy: -231.427420 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -58.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -734.607901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.607901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.607901 (E_RNA) where: Base-Base interactions energy: -517.728 where: short stacking energy: -198.967 Base-Backbone interact. energy: -1.446 local terms energy: -215.433987 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -667.399320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.399320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.399320 (E_RNA) where: Base-Base interactions energy: -467.934 where: short stacking energy: -194.301 Base-Backbone interact. energy: -0.674 local terms energy: -198.791063 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -50.528 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: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -497.863289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.863289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.863289 (E_RNA) where: Base-Base interactions energy: -305.184 where: short stacking energy: -149.158 Base-Backbone interact. energy: -2.446 local terms energy: -190.233068 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -36.501 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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -329.792427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.792427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.792427 (E_RNA) where: Base-Base interactions energy: -163.085 where: short stacking energy: -85.906 Base-Backbone interact. energy: -0.160 local terms energy: -166.547093 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -26.875 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: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -310.391976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.391976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.391976 (E_RNA) where: Base-Base interactions energy: -142.268 where: short stacking energy: -85.107 Base-Backbone interact. energy: 0.765 local terms energy: -168.888730 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -16.243 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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -187.235529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.235529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.235529 (E_RNA) where: Base-Base interactions energy: -62.501 where: short stacking energy: -36.812 Base-Backbone interact. energy: 3.718 local terms energy: -128.452436 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: 9.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -848.545517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.545517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.545517 (E_RNA) where: Base-Base interactions energy: -595.024 where: short stacking energy: -240.469 Base-Backbone interact. energy: 0.287 local terms energy: -253.809040 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -69.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -828.178658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.178658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.178658 (E_RNA) where: Base-Base interactions energy: -576.063 where: short stacking energy: -225.467 Base-Backbone interact. energy: -0.879 local terms energy: -251.236459 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -72.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -784.941089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.941089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.941089 (E_RNA) where: Base-Base interactions energy: -548.954 where: short stacking energy: -219.070 Base-Backbone interact. energy: -0.383 local terms energy: -235.604202 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -63.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -757.988648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.988648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.988648 (E_RNA) where: Base-Base interactions energy: -514.065 where: short stacking energy: -219.546 Base-Backbone interact. energy: -0.093 local terms energy: -243.830460 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -71.754 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: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -745.625657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.625657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.625657 (E_RNA) where: Base-Base interactions energy: -531.816 where: short stacking energy: -203.269 Base-Backbone interact. energy: -1.796 local terms energy: -212.013474 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -677.073306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.073306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.073306 (E_RNA) where: Base-Base interactions energy: -482.846 where: short stacking energy: -194.410 Base-Backbone interact. energy: -0.504 local terms energy: -193.722839 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -472.708430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.708430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.708430 (E_RNA) where: Base-Base interactions energy: -289.008 where: short stacking energy: -129.528 Base-Backbone interact. energy: 0.000 local terms energy: -183.700935 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -29.072 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: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -340.323124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.323124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.323124 (E_RNA) where: Base-Base interactions energy: -182.049 where: short stacking energy: -92.627 Base-Backbone interact. energy: 0.157 local terms energy: -158.430915 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -16.672 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -305.357113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.357113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.357113 (E_RNA) where: Base-Base interactions energy: -153.364 where: short stacking energy: -78.911 Base-Backbone interact. energy: -0.216 local terms energy: -151.777098 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -209.515874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.515874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.515874 (E_RNA) where: Base-Base interactions energy: -85.823 where: short stacking energy: -39.735 Base-Backbone interact. energy: 2.078 local terms energy: -125.770973 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -0.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -836.785299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.785299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.785299 (E_RNA) where: Base-Base interactions energy: -590.496 where: short stacking energy: -240.920 Base-Backbone interact. energy: 1.083 local terms energy: -247.372314 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -66.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -786.306365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.306365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.306365 (E_RNA) where: Base-Base interactions energy: -536.461 where: short stacking energy: -218.738 Base-Backbone interact. energy: -0.357 local terms energy: -249.487718 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -75.607 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: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -783.466661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.466661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.466661 (E_RNA) where: Base-Base interactions energy: -559.070 where: short stacking energy: -219.119 Base-Backbone interact. energy: -2.023 local terms energy: -222.374119 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -61.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -771.933688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.933688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.933688 (E_RNA) where: Base-Base interactions energy: -549.014 where: short stacking energy: -214.624 Base-Backbone interact. energy: 3.985 local terms energy: -226.904250 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -66.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -733.874352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.874352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.874352 (E_RNA) where: Base-Base interactions energy: -508.255 where: short stacking energy: -207.151 Base-Backbone interact. energy: -0.185 local terms energy: -225.433646 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -62.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -676.003622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.003622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.003622 (E_RNA) where: Base-Base interactions energy: -452.615 where: short stacking energy: -186.096 Base-Backbone interact. energy: 0.068 local terms energy: -223.456892 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -59.840 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: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -509.624643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.624643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.624643 (E_RNA) where: Base-Base interactions energy: -320.422 where: short stacking energy: -162.680 Base-Backbone interact. energy: 1.913 local terms energy: -191.116349 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -44.930 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: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -366.254112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.254112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.254112 (E_RNA) where: Base-Base interactions energy: -207.644 where: short stacking energy: -103.108 Base-Backbone interact. energy: 1.813 local terms energy: -160.423916 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -329.833048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.833048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.833048 (E_RNA) where: Base-Base interactions energy: -181.689 where: short stacking energy: -95.454 Base-Backbone interact. energy: -1.587 local terms energy: -146.556340 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -19.230 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: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -249.802396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.802396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.802396 (E_RNA) where: Base-Base interactions energy: -125.239 where: short stacking energy: -69.935 Base-Backbone interact. energy: -1.330 local terms energy: -123.232523 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: 7.790 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: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -841.801766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.801766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.801766 (E_RNA) where: Base-Base interactions energy: -598.632 where: short stacking energy: -242.489 Base-Backbone interact. energy: -0.822 local terms energy: -242.347235 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -68.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -781.684168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.684168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.684168 (E_RNA) where: Base-Base interactions energy: -529.445 where: short stacking energy: -212.020 Base-Backbone interact. energy: 0.150 local terms energy: -252.389748 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -72.427 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: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -789.481832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.481832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.481832 (E_RNA) where: Base-Base interactions energy: -551.542 where: short stacking energy: -210.554 Base-Backbone interact. energy: -1.665 local terms energy: -236.274632 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -67.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -770.624167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.624167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.624167 (E_RNA) where: Base-Base interactions energy: -544.810 where: short stacking energy: -210.283 Base-Backbone interact. energy: -0.511 local terms energy: -225.302989 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -64.210 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: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -743.437220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.437220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.437220 (E_RNA) where: Base-Base interactions energy: -530.315 where: short stacking energy: -210.586 Base-Backbone interact. energy: -0.596 local terms energy: -212.526173 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -63.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -659.665218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.665218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.665218 (E_RNA) where: Base-Base interactions energy: -446.833 where: short stacking energy: -180.727 Base-Backbone interact. energy: -1.218 local terms energy: -211.614216 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -54.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -507.153612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.153612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.153612 (E_RNA) where: Base-Base interactions energy: -318.930 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.501 local terms energy: -187.722288 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -358.674927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.674927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.674927 (E_RNA) where: Base-Base interactions energy: -191.300 where: short stacking energy: -85.099 Base-Backbone interact. energy: -1.071 local terms energy: -166.304200 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -328.078517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.078517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.078517 (E_RNA) where: Base-Base interactions energy: -177.126 where: short stacking energy: -90.755 Base-Backbone interact. energy: 0.469 local terms energy: -151.421358 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -238.086953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.086953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.086953 (E_RNA) where: Base-Base interactions energy: -97.633 where: short stacking energy: -60.178 Base-Backbone interact. energy: -1.122 local terms energy: -139.331825 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -26.787 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -836.683254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.683254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.683254 (E_RNA) where: Base-Base interactions energy: -591.617 where: short stacking energy: -235.248 Base-Backbone interact. energy: 0.033 local terms energy: -245.099125 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -67.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -808.665060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.665060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.665060 (E_RNA) where: Base-Base interactions energy: -568.652 where: short stacking energy: -206.871 Base-Backbone interact. energy: -1.295 local terms energy: -238.718241 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -62.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -784.547024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.547024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.547024 (E_RNA) where: Base-Base interactions energy: -529.228 where: short stacking energy: -219.042 Base-Backbone interact. energy: -0.853 local terms energy: -254.466007 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -78.532 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: 441 Temperature: 1.050000 Total energy: -747.878988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.878988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.878988 (E_RNA) where: Base-Base interactions energy: -512.655 where: short stacking energy: -200.425 Base-Backbone interact. energy: -0.988 local terms energy: -234.235658 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -758.731109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.731109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.731109 (E_RNA) where: Base-Base interactions energy: -527.793 where: short stacking energy: -217.195 Base-Backbone interact. energy: 0.041 local terms energy: -230.979699 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -67.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -662.569792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.569792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.569792 (E_RNA) where: Base-Base interactions energy: -451.593 where: short stacking energy: -187.569 Base-Backbone interact. energy: -0.600 local terms energy: -210.376559 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -60.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -469.762317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.762317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.762317 (E_RNA) where: Base-Base interactions energy: -289.081 where: short stacking energy: -134.697 Base-Backbone interact. energy: 0.767 local terms energy: -181.447718 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -367.021665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.021665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.021665 (E_RNA) where: Base-Base interactions energy: -211.671 where: short stacking energy: -93.759 Base-Backbone interact. energy: -0.780 local terms energy: -154.570493 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -29.172 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: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -337.416474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.416474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.416474 (E_RNA) where: Base-Base interactions energy: -189.530 where: short stacking energy: -87.290 Base-Backbone interact. energy: -2.354 local terms energy: -145.533329 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -10.682 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: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -209.221537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.221537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.221537 (E_RNA) where: Base-Base interactions energy: -70.547 where: short stacking energy: -68.572 Base-Backbone interact. energy: 0.008 local terms energy: -138.682227 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -833.631737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.631737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.631737 (E_RNA) where: Base-Base interactions energy: -591.155 where: short stacking energy: -237.201 Base-Backbone interact. energy: -0.955 local terms energy: -241.521497 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -68.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -808.782996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.782996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.782996 (E_RNA) where: Base-Base interactions energy: -566.296 where: short stacking energy: -211.615 Base-Backbone interact. energy: -1.753 local terms energy: -240.734153 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -68.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -804.361184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.361184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.361184 (E_RNA) where: Base-Base interactions energy: -552.940 where: short stacking energy: -236.524 Base-Backbone interact. energy: -1.897 local terms energy: -249.524287 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -72.883 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: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -761.801847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.801847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.801847 (E_RNA) where: Base-Base interactions energy: -543.453 where: short stacking energy: -207.473 Base-Backbone interact. energy: -1.402 local terms energy: -216.947138 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -64.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -721.066916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.066916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.066916 (E_RNA) where: Base-Base interactions energy: -484.844 where: short stacking energy: -201.788 Base-Backbone interact. energy: 0.083 local terms energy: -236.306634 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -634.427066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.427066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.427066 (E_RNA) where: Base-Base interactions energy: -420.746 where: short stacking energy: -165.851 Base-Backbone interact. energy: 0.110 local terms energy: -213.791297 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -45.137 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: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -482.169113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.169113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.169113 (E_RNA) where: Base-Base interactions energy: -309.343 where: short stacking energy: -140.466 Base-Backbone interact. energy: 0.110 local terms energy: -172.936200 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -341.620833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.620833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.620833 (E_RNA) where: Base-Base interactions energy: -175.065 where: short stacking energy: -102.045 Base-Backbone interact. energy: 1.132 local terms energy: -167.687725 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -311.283374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.283374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.283374 (E_RNA) where: Base-Base interactions energy: -198.441 where: short stacking energy: -87.482 Base-Backbone interact. energy: -0.213 local terms energy: -112.628889 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -198.960468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.960468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.960468 (E_RNA) where: Base-Base interactions energy: -62.271 where: short stacking energy: -46.630 Base-Backbone interact. energy: -1.330 local terms energy: -135.359317 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: 6.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -835.786169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.786169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.786169 (E_RNA) where: Base-Base interactions energy: -589.794 where: short stacking energy: -226.323 Base-Backbone interact. energy: -1.190 local terms energy: -244.802515 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -71.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -802.883970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.883970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.883970 (E_RNA) where: Base-Base interactions energy: -542.427 where: short stacking energy: -226.108 Base-Backbone interact. energy: 0.435 local terms energy: -260.892491 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -72.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -788.929100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.929100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.929100 (E_RNA) where: Base-Base interactions energy: -544.105 where: short stacking energy: -201.560 Base-Backbone interact. energy: 2.837 local terms energy: -247.661589 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -66.981 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: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -767.875758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.875758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.875758 (E_RNA) where: Base-Base interactions energy: -536.161 where: short stacking energy: -216.693 Base-Backbone interact. energy: 0.307 local terms energy: -232.021828 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -68.187 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: 443 Temperature: 1.100000 Total energy: -712.519060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.519060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.519060 (E_RNA) where: Base-Base interactions energy: -475.751 where: short stacking energy: -206.511 Base-Backbone interact. energy: -0.611 local terms energy: -236.157546 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -64.333 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: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -637.751648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.751648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.751648 (E_RNA) where: Base-Base interactions energy: -443.138 where: short stacking energy: -175.167 Base-Backbone interact. energy: -0.897 local terms energy: -193.716334 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -53.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -490.842227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.842227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.842227 (E_RNA) where: Base-Base interactions energy: -313.624 where: short stacking energy: -140.768 Base-Backbone interact. energy: -1.374 local terms energy: -175.844035 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -330.084719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.084719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.084719 (E_RNA) where: Base-Base interactions energy: -179.354 where: short stacking energy: -92.544 Base-Backbone interact. energy: -1.202 local terms energy: -149.529052 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -18.439 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: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -340.862030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.862030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.862030 (E_RNA) where: Base-Base interactions energy: -197.236 where: short stacking energy: -90.884 Base-Backbone interact. energy: -0.130 local terms energy: -143.496376 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -191.535163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.535163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.535163 (E_RNA) where: Base-Base interactions energy: -67.503 where: short stacking energy: -57.517 Base-Backbone interact. energy: -0.872 local terms energy: -123.160918 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -14.218 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: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -837.985389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.985389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.985389 (E_RNA) where: Base-Base interactions energy: -581.962 where: short stacking energy: -234.255 Base-Backbone interact. energy: -1.373 local terms energy: -254.651227 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -74.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -809.744175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.744175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.744175 (E_RNA) where: Base-Base interactions energy: -542.797 where: short stacking energy: -243.754 Base-Backbone interact. energy: -1.610 local terms energy: -265.337095 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -56.694 flat angles P-C4'-P energy: -41.511 tors. eta vs tors. theta energy: -74.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -791.291609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.291609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.291609 (E_RNA) where: Base-Base interactions energy: -559.923 where: short stacking energy: -209.454 Base-Backbone interact. energy: -3.936 local terms energy: -227.432236 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -67.416 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: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -767.058754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.058754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.058754 (E_RNA) where: Base-Base interactions energy: -532.678 where: short stacking energy: -206.229 Base-Backbone interact. energy: -0.290 local terms energy: -234.089947 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -63.387 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: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -700.784042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.784042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.784042 (E_RNA) where: Base-Base interactions energy: -492.269 where: short stacking energy: -201.208 Base-Backbone interact. energy: -1.311 local terms energy: -207.204050 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -628.922783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.922783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.922783 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.237 local terms energy: -213.732399 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -488.350182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.350182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.350182 (E_RNA) where: Base-Base interactions energy: -304.020 where: short stacking energy: -157.441 Base-Backbone interact. energy: 1.649 local terms energy: -185.979228 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -47.922 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: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -370.267813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.267813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.267813 (E_RNA) where: Base-Base interactions energy: -212.939 where: short stacking energy: -109.703 Base-Backbone interact. energy: 0.577 local terms energy: -157.906100 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -16.151 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: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -328.172505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.172505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.172505 (E_RNA) where: Base-Base interactions energy: -158.552 where: short stacking energy: -84.984 Base-Backbone interact. energy: 0.647 local terms energy: -170.267673 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -202.527216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.527216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.527216 (E_RNA) where: Base-Base interactions energy: -84.376 where: short stacking energy: -66.217 Base-Backbone interact. energy: 1.589 local terms energy: -119.740838 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: 1.484 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: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -849.015051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.015051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.015051 (E_RNA) where: Base-Base interactions energy: -590.950 where: short stacking energy: -241.875 Base-Backbone interact. energy: -0.501 local terms energy: -257.564843 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -70.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -819.023687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.023687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.023687 (E_RNA) where: Base-Base interactions energy: -558.519 where: short stacking energy: -231.007 Base-Backbone interact. energy: -0.221 local terms energy: -260.283463 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -70.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -770.460389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.460389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.460389 (E_RNA) where: Base-Base interactions energy: -536.883 where: short stacking energy: -210.208 Base-Backbone interact. energy: -1.302 local terms energy: -232.275813 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -60.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -754.944499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.944499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.944499 (E_RNA) where: Base-Base interactions energy: -520.576 where: short stacking energy: -211.453 Base-Backbone interact. energy: -0.851 local terms energy: -233.517713 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -64.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -704.146690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.146690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.146690 (E_RNA) where: Base-Base interactions energy: -470.241 where: short stacking energy: -206.785 Base-Backbone interact. energy: -0.901 local terms energy: -233.005319 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -65.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -591.988929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.988929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.988929 (E_RNA) where: Base-Base interactions energy: -389.988 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.825 local terms energy: -201.175623 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -538.846788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.846788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.846788 (E_RNA) where: Base-Base interactions energy: -350.979 where: short stacking energy: -159.868 Base-Backbone interact. energy: 3.368 local terms energy: -191.235539 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -39.144 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -332.633996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.633996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.633996 (E_RNA) where: Base-Base interactions energy: -168.788 where: short stacking energy: -87.758 Base-Backbone interact. energy: -0.766 local terms energy: -163.080567 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -12.006 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: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -285.699442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.699442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.699442 (E_RNA) where: Base-Base interactions energy: -143.694 where: short stacking energy: -94.593 Base-Backbone interact. energy: 0.404 local terms energy: -142.409323 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -9.300 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: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -209.980582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.980582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.980582 (E_RNA) where: Base-Base interactions energy: -62.264 where: short stacking energy: -52.877 Base-Backbone interact. energy: 0.489 local terms energy: -148.205192 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -836.086257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.086257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.086257 (E_RNA) where: Base-Base interactions energy: -589.010 where: short stacking energy: -233.961 Base-Backbone interact. energy: -1.228 local terms energy: -245.847500 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -72.245 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -813.125076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.125076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.125076 (E_RNA) where: Base-Base interactions energy: -553.694 where: short stacking energy: -238.870 Base-Backbone interact. energy: -1.916 local terms energy: -257.515375 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -75.040 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: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -803.875543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.875543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.875543 (E_RNA) where: Base-Base interactions energy: -556.861 where: short stacking energy: -220.999 Base-Backbone interact. energy: -1.695 local terms energy: -245.319044 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -64.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -769.349564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.349564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.349564 (E_RNA) where: Base-Base interactions energy: -547.335 where: short stacking energy: -207.126 Base-Backbone interact. energy: -0.341 local terms energy: -221.674066 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -62.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -712.411169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.411169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.411169 (E_RNA) where: Base-Base interactions energy: -522.013 where: short stacking energy: -211.078 Base-Backbone interact. energy: 0.074 local terms energy: -190.472620 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -57.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -620.180120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.180120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.180120 (E_RNA) where: Base-Base interactions energy: -429.535 where: short stacking energy: -167.680 Base-Backbone interact. energy: -1.036 local terms energy: -189.609383 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -562.896406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.896406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.896406 (E_RNA) where: Base-Base interactions energy: -364.910 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.616 local terms energy: -197.370758 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -331.227903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.227903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.227903 (E_RNA) where: Base-Base interactions energy: -169.275 where: short stacking energy: -91.644 Base-Backbone interact. energy: 1.486 local terms energy: -163.439186 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -28.559 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: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -290.687277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.687277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.687277 (E_RNA) where: Base-Base interactions energy: -141.921 where: short stacking energy: -77.845 Base-Backbone interact. energy: 1.576 local terms energy: -150.343174 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -9.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -194.278826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.278826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.278826 (E_RNA) where: Base-Base interactions energy: -60.968 where: short stacking energy: -45.543 Base-Backbone interact. energy: -0.343 local terms energy: -132.967541 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: 7.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -829.729691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.729691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.729691 (E_RNA) where: Base-Base interactions energy: -579.374 where: short stacking energy: -231.243 Base-Backbone interact. energy: -0.328 local terms energy: -250.028300 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -68.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -812.616240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.616240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.616240 (E_RNA) where: Base-Base interactions energy: -564.105 where: short stacking energy: -236.619 Base-Backbone interact. energy: -1.335 local terms energy: -247.175856 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -70.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -796.718243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.718243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.718243 (E_RNA) where: Base-Base interactions energy: -561.329 where: short stacking energy: -216.098 Base-Backbone interact. energy: -0.224 local terms energy: -235.164735 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -60.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -746.954146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.954146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.954146 (E_RNA) where: Base-Base interactions energy: -525.158 where: short stacking energy: -213.831 Base-Backbone interact. energy: -1.053 local terms energy: -220.743155 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -701.558208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.558208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.558208 (E_RNA) where: Base-Base interactions energy: -487.591 where: short stacking energy: -197.852 Base-Backbone interact. energy: -0.552 local terms energy: -213.415252 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -672.097515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.097515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.097515 (E_RNA) where: Base-Base interactions energy: -452.654 where: short stacking energy: -192.658 Base-Backbone interact. energy: -0.407 local terms energy: -219.036332 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -531.290082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.290082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.290082 (E_RNA) where: Base-Base interactions energy: -346.270 where: short stacking energy: -139.301 Base-Backbone interact. energy: -1.496 local terms energy: -183.523619 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -40.170 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -317.143670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.143670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.143670 (E_RNA) where: Base-Base interactions energy: -164.473 where: short stacking energy: -82.495 Base-Backbone interact. energy: 0.240 local terms energy: -152.910276 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -8.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -340.941894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.941894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.941894 (E_RNA) where: Base-Base interactions energy: -178.626 where: short stacking energy: -85.837 Base-Backbone interact. energy: -0.459 local terms energy: -161.857039 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -205.333001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.333001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.333001 (E_RNA) where: Base-Base interactions energy: -76.658 where: short stacking energy: -62.823 Base-Backbone interact. energy: -0.428 local terms energy: -128.246909 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: 6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -816.519466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.519466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.519466 (E_RNA) where: Base-Base interactions energy: -543.393 where: short stacking energy: -236.133 Base-Backbone interact. energy: 1.132 local terms energy: -274.258959 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -76.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -820.244782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.244782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.244782 (E_RNA) where: Base-Base interactions energy: -579.551 where: short stacking energy: -230.685 Base-Backbone interact. energy: -1.723 local terms energy: -238.970277 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -62.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -775.281175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.281175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.281175 (E_RNA) where: Base-Base interactions energy: -549.529 where: short stacking energy: -209.216 Base-Backbone interact. energy: -1.371 local terms energy: -224.380812 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -60.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -736.127408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.127408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.127408 (E_RNA) where: Base-Base interactions energy: -514.257 where: short stacking energy: -212.102 Base-Backbone interact. energy: -0.543 local terms energy: -221.327718 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -62.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -662.598656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.598656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.598656 (E_RNA) where: Base-Base interactions energy: -457.446 where: short stacking energy: -201.239 Base-Backbone interact. energy: 1.192 local terms energy: -206.345040 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -679.283701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.283701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.283701 (E_RNA) where: Base-Base interactions energy: -456.848 where: short stacking energy: -183.802 Base-Backbone interact. energy: -1.109 local terms energy: -221.326619 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -61.307 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: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -506.508924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.508924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.508924 (E_RNA) where: Base-Base interactions energy: -318.531 where: short stacking energy: -139.651 Base-Backbone interact. energy: -0.351 local terms energy: -187.627261 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -301.248016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.248016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.248016 (E_RNA) where: Base-Base interactions energy: -165.998 where: short stacking energy: -64.080 Base-Backbone interact. energy: 1.126 local terms energy: -136.375990 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: 2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -366.972013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.972013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.972013 (E_RNA) where: Base-Base interactions energy: -189.147 where: short stacking energy: -113.027 Base-Backbone interact. energy: 0.330 local terms energy: -178.154533 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -210.845408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.845408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.845408 (E_RNA) where: Base-Base interactions energy: -66.882 where: short stacking energy: -48.709 Base-Backbone interact. energy: 0.619 local terms energy: -144.582606 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: 2.343 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: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -806.802944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.802944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.802944 (E_RNA) where: Base-Base interactions energy: -565.368 where: short stacking energy: -243.374 Base-Backbone interact. energy: -0.277 local terms energy: -241.157469 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -75.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -815.258498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.258498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.258498 (E_RNA) where: Base-Base interactions energy: -577.337 where: short stacking energy: -229.965 Base-Backbone interact. energy: -2.130 local terms energy: -235.791614 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -65.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -753.811203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.811203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.811203 (E_RNA) where: Base-Base interactions energy: -537.185 where: short stacking energy: -211.135 Base-Backbone interact. energy: 1.026 local terms energy: -217.652175 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -64.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -762.254674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.254674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.254674 (E_RNA) where: Base-Base interactions energy: -519.296 where: short stacking energy: -212.991 Base-Backbone interact. energy: -0.764 local terms energy: -242.194488 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -682.176425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.176425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.176425 (E_RNA) where: Base-Base interactions energy: -479.610 where: short stacking energy: -194.239 Base-Backbone interact. energy: -0.874 local terms energy: -201.692496 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -50.845 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -691.422465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.422465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.422465 (E_RNA) where: Base-Base interactions energy: -479.208 where: short stacking energy: -203.952 Base-Backbone interact. energy: -1.504 local terms energy: -210.709654 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -475.021017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.021017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.021017 (E_RNA) where: Base-Base interactions energy: -291.672 where: short stacking energy: -129.196 Base-Backbone interact. energy: -1.561 local terms energy: -181.787865 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -327.764500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.764500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.764500 (E_RNA) where: Base-Base interactions energy: -168.493 where: short stacking energy: -88.621 Base-Backbone interact. energy: 1.369 local terms energy: -160.640719 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -8.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -206.672949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.672949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.672949 (E_RNA) where: Base-Base interactions energy: -71.621 where: short stacking energy: -60.909 Base-Backbone interact. energy: 0.893 local terms energy: -135.944050 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -1.200 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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -226.084176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.084176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.084176 (E_RNA) where: Base-Base interactions energy: -94.650 where: short stacking energy: -63.499 Base-Backbone interact. energy: -0.911 local terms energy: -130.523149 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -821.496543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.496543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.496543 (E_RNA) where: Base-Base interactions energy: -575.912 where: short stacking energy: -220.223 Base-Backbone interact. energy: -1.213 local terms energy: -244.371911 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -64.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -800.128702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.128702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.128702 (E_RNA) where: Base-Base interactions energy: -552.079 where: short stacking energy: -243.908 Base-Backbone interact. energy: -0.553 local terms energy: -247.496103 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -75.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -775.222774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.222774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.222774 (E_RNA) where: Base-Base interactions energy: -553.561 where: short stacking energy: -225.583 Base-Backbone interact. energy: 1.168 local terms energy: -222.829165 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -66.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -757.364842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.364842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.364842 (E_RNA) where: Base-Base interactions energy: -525.405 where: short stacking energy: -212.136 Base-Backbone interact. energy: 1.297 local terms energy: -233.256474 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -62.853 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: 450 Temperature: 1.100000 Total energy: -664.945155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.945155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.945155 (E_RNA) where: Base-Base interactions energy: -466.962 where: short stacking energy: -177.800 Base-Backbone interact. energy: -0.659 local terms energy: -197.323907 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -680.821191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.821191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.821191 (E_RNA) where: Base-Base interactions energy: -465.722 where: short stacking energy: -194.145 Base-Backbone interact. energy: -0.401 local terms energy: -214.698099 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -457.126069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.126069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.126069 (E_RNA) where: Base-Base interactions energy: -271.908 where: short stacking energy: -120.318 Base-Backbone interact. energy: -0.266 local terms energy: -184.951787 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -376.115095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.115095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.115095 (E_RNA) where: Base-Base interactions energy: -224.954 where: short stacking energy: -105.610 Base-Backbone interact. energy: 2.983 local terms energy: -154.143811 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -21.105 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: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -261.745703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.745703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.745703 (E_RNA) where: Base-Base interactions energy: -124.114 where: short stacking energy: -69.422 Base-Backbone interact. energy: -0.965 local terms energy: -136.666401 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -18.283 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: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -179.304959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.304959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.304959 (E_RNA) where: Base-Base interactions energy: -54.803 where: short stacking energy: -39.685 Base-Backbone interact. energy: -1.532 local terms energy: -122.970103 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: 6.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -822.708790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.708790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.708790 (E_RNA) where: Base-Base interactions energy: -569.062 where: short stacking energy: -217.317 Base-Backbone interact. energy: -0.755 local terms energy: -252.891013 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -779.079543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.079543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.079543 (E_RNA) where: Base-Base interactions energy: -536.659 where: short stacking energy: -201.546 Base-Backbone interact. energy: 1.228 local terms energy: -243.649157 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -62.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -786.882983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.882983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.882983 (E_RNA) where: Base-Base interactions energy: -549.624 where: short stacking energy: -227.758 Base-Backbone interact. energy: -2.229 local terms energy: -235.029123 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -74.561 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: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -755.469852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.469852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.469852 (E_RNA) where: Base-Base interactions energy: -522.778 where: short stacking energy: -208.493 Base-Backbone interact. energy: -1.115 local terms energy: -231.577515 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -679.049384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.049384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.049384 (E_RNA) where: Base-Base interactions energy: -451.356 where: short stacking energy: -180.127 Base-Backbone interact. energy: -1.664 local terms energy: -226.029515 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -662.149039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.149039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.149039 (E_RNA) where: Base-Base interactions energy: -444.312 where: short stacking energy: -182.070 Base-Backbone interact. energy: -1.065 local terms energy: -216.771875 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -459.314665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.314665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.314665 (E_RNA) where: Base-Base interactions energy: -277.555 where: short stacking energy: -98.833 Base-Backbone interact. energy: 0.273 local terms energy: -182.032671 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -24.082 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: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -409.396692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.396692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.396692 (E_RNA) where: Base-Base interactions energy: -245.526 where: short stacking energy: -119.272 Base-Backbone interact. energy: -2.059 local terms energy: -161.812204 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -261.685250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.685250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.685250 (E_RNA) where: Base-Base interactions energy: -128.648 where: short stacking energy: -73.511 Base-Backbone interact. energy: -0.691 local terms energy: -132.346358 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -195.873307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.873307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.873307 (E_RNA) where: Base-Base interactions energy: -60.463 where: short stacking energy: -54.009 Base-Backbone interact. energy: -0.571 local terms energy: -134.839692 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: 2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -825.879938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.879938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.879938 (E_RNA) where: Base-Base interactions energy: -594.040 where: short stacking energy: -238.362 Base-Backbone interact. energy: -1.502 local terms energy: -230.337644 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -66.459 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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -768.987135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.987135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.987135 (E_RNA) where: Base-Base interactions energy: -539.610 where: short stacking energy: -220.749 Base-Backbone interact. energy: -0.091 local terms energy: -229.286668 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -67.796 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: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -779.468798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.468798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.468798 (E_RNA) where: Base-Base interactions energy: -526.903 where: short stacking energy: -209.004 Base-Backbone interact. energy: 0.046 local terms energy: -252.611581 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -70.763 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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -753.173591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.173591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.173591 (E_RNA) where: Base-Base interactions energy: -514.448 where: short stacking energy: -193.754 Base-Backbone interact. energy: -0.164 local terms energy: -238.561432 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -51.621 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -676.069940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.069940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.069940 (E_RNA) where: Base-Base interactions energy: -448.423 where: short stacking energy: -195.480 Base-Backbone interact. energy: 0.097 local terms energy: -227.743640 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -57.602 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: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -669.626097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.626097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.626097 (E_RNA) where: Base-Base interactions energy: -466.775 where: short stacking energy: -188.635 Base-Backbone interact. energy: 2.012 local terms energy: -204.863375 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -509.522621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.522621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.522621 (E_RNA) where: Base-Base interactions energy: -338.733 where: short stacking energy: -150.281 Base-Backbone interact. energy: 0.383 local terms energy: -171.171801 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -417.967082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.967082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.967082 (E_RNA) where: Base-Base interactions energy: -229.694 where: short stacking energy: -106.959 Base-Backbone interact. energy: -0.290 local terms energy: -187.982679 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -23.622 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: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -249.439519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.439519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.439519 (E_RNA) where: Base-Base interactions energy: -107.295 where: short stacking energy: -66.131 Base-Backbone interact. energy: -0.145 local terms energy: -141.999528 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -24.342 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: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -186.154049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.154049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.154049 (E_RNA) where: Base-Base interactions energy: -60.584 where: short stacking energy: -57.183 Base-Backbone interact. energy: -2.007 local terms energy: -123.563330 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: 10.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -830.470075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.470075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.470075 (E_RNA) where: Base-Base interactions energy: -582.746 where: short stacking energy: -242.212 Base-Backbone interact. energy: -0.942 local terms energy: -246.782749 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -73.345 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: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -782.325010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.325010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.325010 (E_RNA) where: Base-Base interactions energy: -535.314 where: short stacking energy: -236.437 Base-Backbone interact. energy: 0.761 local terms energy: -247.772409 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -74.864 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: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -780.019098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.019098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.019098 (E_RNA) where: Base-Base interactions energy: -546.726 where: short stacking energy: -205.636 Base-Backbone interact. energy: -1.416 local terms energy: -231.876273 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -754.222758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.222758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.222758 (E_RNA) where: Base-Base interactions energy: -518.269 where: short stacking energy: -194.672 Base-Backbone interact. energy: 0.512 local terms energy: -236.465718 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -62.393 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: 453 Temperature: 1.100000 Total energy: -665.133717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.133717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.133717 (E_RNA) where: Base-Base interactions energy: -448.319 where: short stacking energy: -197.050 Base-Backbone interact. energy: -0.724 local terms energy: -216.090035 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -58.482 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -706.685442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.685442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.685442 (E_RNA) where: Base-Base interactions energy: -484.363 where: short stacking energy: -210.371 Base-Backbone interact. energy: -0.516 local terms energy: -221.806364 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -486.398462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.398462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.398462 (E_RNA) where: Base-Base interactions energy: -301.610 where: short stacking energy: -135.078 Base-Backbone interact. energy: -0.511 local terms energy: -184.277188 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -416.868108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.868108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.868108 (E_RNA) where: Base-Base interactions energy: -242.847 where: short stacking energy: -126.181 Base-Backbone interact. energy: -1.154 local terms energy: -172.866531 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -27.711 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: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -278.970421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.970421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.970421 (E_RNA) where: Base-Base interactions energy: -149.535 where: short stacking energy: -78.432 Base-Backbone interact. energy: 0.926 local terms energy: -130.361232 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -0.356 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: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -186.284619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.284619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.284619 (E_RNA) where: Base-Base interactions energy: -77.969 where: short stacking energy: -36.805 Base-Backbone interact. energy: -1.433 local terms energy: -106.882478 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: 3.710 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: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -824.840394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.840394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.840394 (E_RNA) where: Base-Base interactions energy: -567.202 where: short stacking energy: -218.254 Base-Backbone interact. energy: -0.365 local terms energy: -257.273296 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -66.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -798.291715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.291715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.291715 (E_RNA) where: Base-Base interactions energy: -547.772 where: short stacking energy: -232.897 Base-Backbone interact. energy: 1.457 local terms energy: -251.977080 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -67.207 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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -769.608282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.608282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.608282 (E_RNA) where: Base-Base interactions energy: -542.421 where: short stacking energy: -212.206 Base-Backbone interact. energy: -0.297 local terms energy: -226.890018 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -61.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -750.690995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.690995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.690995 (E_RNA) where: Base-Base interactions energy: -535.165 where: short stacking energy: -207.737 Base-Backbone interact. energy: -0.579 local terms energy: -214.947164 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -62.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -716.716999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.716999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.716999 (E_RNA) where: Base-Base interactions energy: -496.812 where: short stacking energy: -199.188 Base-Backbone interact. energy: 0.807 local terms energy: -220.711639 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -664.128101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.128101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.128101 (E_RNA) where: Base-Base interactions energy: -443.908 where: short stacking energy: -186.888 Base-Backbone interact. energy: -0.097 local terms energy: -220.123194 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -54.064 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: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -538.261436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.261436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.261436 (E_RNA) where: Base-Base interactions energy: -347.202 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.040 local terms energy: -191.019522 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -44.501 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: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -446.966457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.966457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.966457 (E_RNA) where: Base-Base interactions energy: -278.227 where: short stacking energy: -133.194 Base-Backbone interact. energy: -0.717 local terms energy: -168.022660 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -25.623 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: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -211.493014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.493014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.493014 (E_RNA) where: Base-Base interactions energy: -95.769 where: short stacking energy: -56.218 Base-Backbone interact. energy: 0.981 local terms energy: -116.704772 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -17.632 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: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -240.421348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.421348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.421348 (E_RNA) where: Base-Base interactions energy: -129.584 where: short stacking energy: -64.515 Base-Backbone interact. energy: -1.748 local terms energy: -109.089907 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: 7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -851.998015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.998015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.998015 (E_RNA) where: Base-Base interactions energy: -595.670 where: short stacking energy: -236.584 Base-Backbone interact. energy: 0.075 local terms energy: -256.402623 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -69.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -802.748221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.748221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.748221 (E_RNA) where: Base-Base interactions energy: -559.946 where: short stacking energy: -236.310 Base-Backbone interact. energy: -0.107 local terms energy: -242.696088 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -74.067 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: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -765.564439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.564439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.564439 (E_RNA) where: Base-Base interactions energy: -536.420 where: short stacking energy: -238.419 Base-Backbone interact. energy: 0.224 local terms energy: -229.368274 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -762.597313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.597313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.597313 (E_RNA) where: Base-Base interactions energy: -522.146 where: short stacking energy: -212.964 Base-Backbone interact. energy: -2.810 local terms energy: -237.641364 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -700.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.484183 (E_RNA) where: Base-Base interactions energy: -496.012 where: short stacking energy: -208.277 Base-Backbone interact. energy: -0.265 local terms energy: -204.207718 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -60.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -665.007988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.007988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.007988 (E_RNA) where: Base-Base interactions energy: -455.187 where: short stacking energy: -198.259 Base-Backbone interact. energy: -0.800 local terms energy: -209.021110 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -495.849486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.849486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.849486 (E_RNA) where: Base-Base interactions energy: -290.666 where: short stacking energy: -134.674 Base-Backbone interact. energy: -2.510 local terms energy: -202.673161 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -443.052894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.052894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.052894 (E_RNA) where: Base-Base interactions energy: -271.851 where: short stacking energy: -129.531 Base-Backbone interact. energy: 0.001 local terms energy: -171.202953 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -34.096 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: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -265.746972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.746972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.746972 (E_RNA) where: Base-Base interactions energy: -117.873 where: short stacking energy: -75.169 Base-Backbone interact. energy: -0.788 local terms energy: -147.085865 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -273.885838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.885838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.885838 (E_RNA) where: Base-Base interactions energy: -137.902 where: short stacking energy: -71.786 Base-Backbone interact. energy: 1.062 local terms energy: -137.044913 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -827.719721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.719721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.719721 (E_RNA) where: Base-Base interactions energy: -587.143 where: short stacking energy: -227.157 Base-Backbone interact. energy: 0.258 local terms energy: -240.834230 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -67.535 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: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -808.197450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.197450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.197450 (E_RNA) where: Base-Base interactions energy: -572.547 where: short stacking energy: -232.287 Base-Backbone interact. energy: -0.918 local terms energy: -234.732963 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -75.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -779.379997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.379997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.379997 (E_RNA) where: Base-Base interactions energy: -534.483 where: short stacking energy: -216.326 Base-Backbone interact. energy: -1.800 local terms energy: -243.096908 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -65.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -737.741396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.741396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.741396 (E_RNA) where: Base-Base interactions energy: -518.563 where: short stacking energy: -213.165 Base-Backbone interact. energy: -2.100 local terms energy: -217.078427 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -703.963258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.963258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.963258 (E_RNA) where: Base-Base interactions energy: -481.575 where: short stacking energy: -202.427 Base-Backbone interact. energy: -0.645 local terms energy: -221.743636 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -665.552588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.552588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.552588 (E_RNA) where: Base-Base interactions energy: -469.580 where: short stacking energy: -184.155 Base-Backbone interact. energy: -2.815 local terms energy: -193.157809 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -497.221187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.221187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.221187 (E_RNA) where: Base-Base interactions energy: -331.003 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.372 local terms energy: -165.845697 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -421.913224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.913224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.913224 (E_RNA) where: Base-Base interactions energy: -243.903 where: short stacking energy: -119.950 Base-Backbone interact. energy: -0.776 local terms energy: -177.233920 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -29.045 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: 456 Temperature: 1.300000 Total energy: -317.272063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.272063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.272063 (E_RNA) where: Base-Base interactions energy: -142.867 where: short stacking energy: -84.501 Base-Backbone interact. energy: -0.860 local terms energy: -173.545359 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -222.795714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.795714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.795714 (E_RNA) where: Base-Base interactions energy: -82.243 where: short stacking energy: -56.238 Base-Backbone interact. energy: 0.753 local terms energy: -141.305867 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: 0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -835.939965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.939965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.939965 (E_RNA) where: Base-Base interactions energy: -595.087 where: short stacking energy: -233.096 Base-Backbone interact. energy: -0.489 local terms energy: -240.363355 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -65.617 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: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -809.525221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.525221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.525221 (E_RNA) where: Base-Base interactions energy: -553.265 where: short stacking energy: -229.548 Base-Backbone interact. energy: -1.172 local terms energy: -255.088601 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -73.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -786.286633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.286633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.286633 (E_RNA) where: Base-Base interactions energy: -544.852 where: short stacking energy: -210.935 Base-Backbone interact. energy: -1.328 local terms energy: -240.106847 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -69.062 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: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -738.137406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.137406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.137406 (E_RNA) where: Base-Base interactions energy: -532.003 where: short stacking energy: -194.994 Base-Backbone interact. energy: 1.340 local terms energy: -207.474706 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -713.089468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.089468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.089468 (E_RNA) where: Base-Base interactions energy: -497.405 where: short stacking energy: -200.890 Base-Backbone interact. energy: -0.388 local terms energy: -215.296492 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -61.203 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: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -666.091114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.091114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.091114 (E_RNA) where: Base-Base interactions energy: -453.557 where: short stacking energy: -183.025 Base-Backbone interact. energy: -0.910 local terms energy: -211.623531 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -56.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -505.040587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.040587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.040587 (E_RNA) where: Base-Base interactions energy: -328.842 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.881 local terms energy: -175.318195 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -421.897249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.897249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.897249 (E_RNA) where: Base-Base interactions energy: -252.175 where: short stacking energy: -117.020 Base-Backbone interact. energy: -0.582 local terms energy: -169.140464 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -27.379 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: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -293.722219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.722219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.722219 (E_RNA) where: Base-Base interactions energy: -164.554 where: short stacking energy: -97.269 Base-Backbone interact. energy: -0.991 local terms energy: -128.176960 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -198.544204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.544204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.544204 (E_RNA) where: Base-Base interactions energy: -64.291 where: short stacking energy: -56.609 Base-Backbone interact. energy: -0.142 local terms energy: -134.110989 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: 6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -841.947047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.947047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.947047 (E_RNA) where: Base-Base interactions energy: -595.981 where: short stacking energy: -233.569 Base-Backbone interact. energy: -0.902 local terms energy: -245.064231 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -68.938 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: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -808.078557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.078557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.078557 (E_RNA) where: Base-Base interactions energy: -549.438 where: short stacking energy: -229.283 Base-Backbone interact. energy: 0.512 local terms energy: -259.152749 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -77.863 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: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -788.754889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.754889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.754889 (E_RNA) where: Base-Base interactions energy: -539.033 where: short stacking energy: -205.591 Base-Backbone interact. energy: -0.134 local terms energy: -249.587305 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -67.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -740.822493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.822493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.822493 (E_RNA) where: Base-Base interactions energy: -524.163 where: short stacking energy: -203.368 Base-Backbone interact. energy: -0.582 local terms energy: -216.076572 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -58.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -692.610602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.610602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.610602 (E_RNA) where: Base-Base interactions energy: -464.860 where: short stacking energy: -177.289 Base-Backbone interact. energy: -0.382 local terms energy: -227.367922 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -675.337534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.337534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.337534 (E_RNA) where: Base-Base interactions energy: -471.305 where: short stacking energy: -198.091 Base-Backbone interact. energy: -1.033 local terms energy: -203.000004 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -48.261 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: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -515.789948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.789948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.789948 (E_RNA) where: Base-Base interactions energy: -340.920 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.415 local terms energy: -174.454317 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -420.491137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.491137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.491137 (E_RNA) where: Base-Base interactions energy: -241.936 where: short stacking energy: -118.453 Base-Backbone interact. energy: 0.900 local terms energy: -179.455610 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -29.686 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: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -293.354390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.354390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.354390 (E_RNA) where: Base-Base interactions energy: -135.636 where: short stacking energy: -59.363 Base-Backbone interact. energy: 0.546 local terms energy: -158.264440 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: 1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -199.359007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.359007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.359007 (E_RNA) where: Base-Base interactions energy: -77.442 where: short stacking energy: -48.738 Base-Backbone interact. energy: -0.251 local terms energy: -121.666071 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: 9.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -847.207691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.207691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.207691 (E_RNA) where: Base-Base interactions energy: -590.475 where: short stacking energy: -239.141 Base-Backbone interact. energy: 0.579 local terms energy: -257.311904 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -41.400 tors. eta vs tors. theta energy: -73.216 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: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -799.685817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.685817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.685817 (E_RNA) where: Base-Base interactions energy: -566.163 where: short stacking energy: -227.527 Base-Backbone interact. energy: -0.482 local terms energy: -233.040852 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -71.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -778.478220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.478220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.478220 (E_RNA) where: Base-Base interactions energy: -536.474 where: short stacking energy: -240.279 Base-Backbone interact. energy: -1.243 local terms energy: -240.761478 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -74.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -724.622670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.622670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.622670 (E_RNA) where: Base-Base interactions energy: -496.685 where: short stacking energy: -190.521 Base-Backbone interact. energy: -1.602 local terms energy: -226.335715 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -694.265921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.265921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.265921 (E_RNA) where: Base-Base interactions energy: -471.666 where: short stacking energy: -186.951 Base-Backbone interact. energy: -0.404 local terms energy: -222.195798 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -62.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -664.093906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.093906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.093906 (E_RNA) where: Base-Base interactions energy: -462.404 where: short stacking energy: -187.066 Base-Backbone interact. energy: -0.845 local terms energy: -200.844441 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -517.621782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.621782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.621782 (E_RNA) where: Base-Base interactions energy: -319.345 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.507 local terms energy: -197.769313 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -431.711457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.711457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.711457 (E_RNA) where: Base-Base interactions energy: -261.609 where: short stacking energy: -122.041 Base-Backbone interact. energy: -0.991 local terms energy: -169.111003 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -323.646157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.646157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.646157 (E_RNA) where: Base-Base interactions energy: -167.570 where: short stacking energy: -89.847 Base-Backbone interact. energy: -0.962 local terms energy: -155.115044 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -211.067553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.067553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.067553 (E_RNA) where: Base-Base interactions energy: -88.808 where: short stacking energy: -61.974 Base-Backbone interact. energy: 0.143 local terms energy: -122.402454 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -7.829 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: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -864.927243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.927243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.927243 (E_RNA) where: Base-Base interactions energy: -610.926 where: short stacking energy: -250.147 Base-Backbone interact. energy: -0.127 local terms energy: -253.873974 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -75.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -807.332071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.332071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.332071 (E_RNA) where: Base-Base interactions energy: -569.971 where: short stacking energy: -222.302 Base-Backbone interact. energy: -1.142 local terms energy: -236.218887 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -65.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -777.233199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.233199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.233199 (E_RNA) where: Base-Base interactions energy: -533.336 where: short stacking energy: -235.996 Base-Backbone interact. energy: -0.764 local terms energy: -243.133017 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -75.729 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: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -715.267259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.267259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.267259 (E_RNA) where: Base-Base interactions energy: -502.461 where: short stacking energy: -198.264 Base-Backbone interact. energy: 2.802 local terms energy: -215.609041 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -56.716 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: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -709.541687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.541687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.541687 (E_RNA) where: Base-Base interactions energy: -488.711 where: short stacking energy: -204.828 Base-Backbone interact. energy: -0.676 local terms energy: -220.154638 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -68.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -685.600764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.600764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.600764 (E_RNA) where: Base-Base interactions energy: -462.542 where: short stacking energy: -197.427 Base-Backbone interact. energy: -1.762 local terms energy: -221.297038 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -56.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -529.836918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.836918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.836918 (E_RNA) where: Base-Base interactions energy: -311.412 where: short stacking energy: -147.635 Base-Backbone interact. energy: -1.225 local terms energy: -217.200457 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -415.605997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.605997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.605997 (E_RNA) where: Base-Base interactions energy: -235.473 where: short stacking energy: -116.897 Base-Backbone interact. energy: -0.459 local terms energy: -179.673376 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -305.437606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.437606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.437606 (E_RNA) where: Base-Base interactions energy: -144.747 where: short stacking energy: -85.103 Base-Backbone interact. energy: -0.402 local terms energy: -160.288583 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -194.450403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.450403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.450403 (E_RNA) where: Base-Base interactions energy: -72.356 where: short stacking energy: -50.858 Base-Backbone interact. energy: -0.433 local terms energy: -121.661884 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -829.504690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.504690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.504690 (E_RNA) where: Base-Base interactions energy: -600.047 where: short stacking energy: -231.184 Base-Backbone interact. energy: 1.876 local terms energy: -231.334071 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -62.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -797.117930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.117930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.117930 (E_RNA) where: Base-Base interactions energy: -559.640 where: short stacking energy: -210.437 Base-Backbone interact. energy: -0.130 local terms energy: -237.348003 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -64.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -764.264672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.264672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.264672 (E_RNA) where: Base-Base interactions energy: -522.410 where: short stacking energy: -231.709 Base-Backbone interact. energy: -0.480 local terms energy: -241.374138 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -76.506 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: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -700.993105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.993105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.993105 (E_RNA) where: Base-Base interactions energy: -480.069 where: short stacking energy: -193.552 Base-Backbone interact. energy: -0.869 local terms energy: -220.055180 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -54.120 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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -698.715528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.715528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.715528 (E_RNA) where: Base-Base interactions energy: -496.253 where: short stacking energy: -208.988 Base-Backbone interact. energy: 1.003 local terms energy: -203.465937 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -59.580 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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -667.531134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.531134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.531134 (E_RNA) where: Base-Base interactions energy: -454.700 where: short stacking energy: -183.186 Base-Backbone interact. energy: -1.631 local terms energy: -211.200671 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -509.145815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.145815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.145815 (E_RNA) where: Base-Base interactions energy: -325.077 where: short stacking energy: -162.796 Base-Backbone interact. energy: 0.465 local terms energy: -184.533540 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -392.625395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.625395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.625395 (E_RNA) where: Base-Base interactions energy: -233.266 where: short stacking energy: -104.906 Base-Backbone interact. energy: -0.964 local terms energy: -158.395205 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -298.691788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.691788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.691788 (E_RNA) where: Base-Base interactions energy: -151.397 where: short stacking energy: -88.896 Base-Backbone interact. energy: -0.465 local terms energy: -146.829956 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -5.607 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: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -223.378210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.378210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.378210 (E_RNA) where: Base-Base interactions energy: -87.842 where: short stacking energy: -84.855 Base-Backbone interact. energy: 0.490 local terms energy: -136.026244 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -14.395 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: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -836.653179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.653179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.653179 (E_RNA) where: Base-Base interactions energy: -580.219 where: short stacking energy: -224.686 Base-Backbone interact. energy: -0.893 local terms energy: -255.541353 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -67.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -797.388288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.388288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.388288 (E_RNA) where: Base-Base interactions energy: -546.187 where: short stacking energy: -215.210 Base-Backbone interact. energy: -0.502 local terms energy: -250.699385 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -67.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -772.940197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.940197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.940197 (E_RNA) where: Base-Base interactions energy: -541.838 where: short stacking energy: -220.044 Base-Backbone interact. energy: -0.628 local terms energy: -230.473779 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -62.225 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: 462 Temperature: 1.050000 Total energy: -731.491582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.491582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.491582 (E_RNA) where: Base-Base interactions energy: -511.491 where: short stacking energy: -205.433 Base-Backbone interact. energy: -1.924 local terms energy: -218.076312 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -67.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -715.075324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.075324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.075324 (E_RNA) where: Base-Base interactions energy: -489.595 where: short stacking energy: -217.142 Base-Backbone interact. energy: -1.486 local terms energy: -223.994153 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -70.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -704.666921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.666921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.666921 (E_RNA) where: Base-Base interactions energy: -500.320 where: short stacking energy: -206.889 Base-Backbone interact. energy: -0.850 local terms energy: -203.497542 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -63.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -512.301314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.301314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.301314 (E_RNA) where: Base-Base interactions energy: -321.524 where: short stacking energy: -139.139 Base-Backbone interact. energy: -0.835 local terms energy: -189.941772 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -46.774 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: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -425.152451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.152451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.152451 (E_RNA) where: Base-Base interactions energy: -262.226 where: short stacking energy: -125.215 Base-Backbone interact. energy: -0.904 local terms energy: -162.021801 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -290.257617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.257617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.257617 (E_RNA) where: Base-Base interactions energy: -130.914 where: short stacking energy: -83.313 Base-Backbone interact. energy: -2.760 local terms energy: -156.582987 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -6.514 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: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -201.358804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.358804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.358804 (E_RNA) where: Base-Base interactions energy: -64.360 where: short stacking energy: -58.072 Base-Backbone interact. energy: 4.593 local terms energy: -141.591949 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -826.099886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.099886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.099886 (E_RNA) where: Base-Base interactions energy: -583.701 where: short stacking energy: -220.339 Base-Backbone interact. energy: -0.557 local terms energy: -241.842391 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -67.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -796.205705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.205705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.205705 (E_RNA) where: Base-Base interactions energy: -563.125 where: short stacking energy: -205.376 Base-Backbone interact. energy: -0.653 local terms energy: -232.427516 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -60.744 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: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -784.322952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.322952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.322952 (E_RNA) where: Base-Base interactions energy: -542.642 where: short stacking energy: -228.427 Base-Backbone interact. energy: -0.782 local terms energy: -240.898921 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -78.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -752.666977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.666977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.666977 (E_RNA) where: Base-Base interactions energy: -537.480 where: short stacking energy: -197.524 Base-Backbone interact. energy: -0.395 local terms energy: -214.791168 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -59.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -718.138298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.138298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.138298 (E_RNA) where: Base-Base interactions energy: -497.754 where: short stacking energy: -202.819 Base-Backbone interact. energy: -0.663 local terms energy: -219.720699 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -675.883448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.883448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.883448 (E_RNA) where: Base-Base interactions energy: -463.426 where: short stacking energy: -196.895 Base-Backbone interact. energy: -0.177 local terms energy: -212.279973 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -59.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -535.666539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.666539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.666539 (E_RNA) where: Base-Base interactions energy: -339.184 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.410 local terms energy: -196.072495 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -46.476 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: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -385.383019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.383019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.383019 (E_RNA) where: Base-Base interactions energy: -230.336 where: short stacking energy: -111.689 Base-Backbone interact. energy: -1.482 local terms energy: -153.565735 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -304.915539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.915539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.915539 (E_RNA) where: Base-Base interactions energy: -143.756 where: short stacking energy: -78.906 Base-Backbone interact. energy: -0.792 local terms energy: -160.367505 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -201.451896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.451896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.451896 (E_RNA) where: Base-Base interactions energy: -72.345 where: short stacking energy: -58.227 Base-Backbone interact. energy: 1.602 local terms energy: -130.709134 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: 2.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -852.334122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.334122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.334122 (E_RNA) where: Base-Base interactions energy: -604.101 where: short stacking energy: -221.386 Base-Backbone interact. energy: 0.270 local terms energy: -248.503083 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -62.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -800.917183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.917183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.917183 (E_RNA) where: Base-Base interactions energy: -564.872 where: short stacking energy: -220.868 Base-Backbone interact. energy: -0.326 local terms energy: -235.719440 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -58.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -790.735626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.735626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.735626 (E_RNA) where: Base-Base interactions energy: -548.692 where: short stacking energy: -240.571 Base-Backbone interact. energy: -0.723 local terms energy: -241.320555 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -79.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -753.410699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.410699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.410699 (E_RNA) where: Base-Base interactions energy: -514.698 where: short stacking energy: -203.748 Base-Backbone interact. energy: -1.547 local terms energy: -237.165720 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -56.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -706.798718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.798718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.798718 (E_RNA) where: Base-Base interactions energy: -485.408 where: short stacking energy: -204.091 Base-Backbone interact. energy: -0.601 local terms energy: -220.789342 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -62.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -718.621811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.621811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.621811 (E_RNA) where: Base-Base interactions energy: -493.149 where: short stacking energy: -210.270 Base-Backbone interact. energy: -1.580 local terms energy: -223.893178 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -510.573753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.573753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.573753 (E_RNA) where: Base-Base interactions energy: -302.878 where: short stacking energy: -132.493 Base-Backbone interact. energy: -0.112 local terms energy: -207.584414 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -392.848260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.848260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.848260 (E_RNA) where: Base-Base interactions energy: -230.237 where: short stacking energy: -118.292 Base-Backbone interact. energy: 0.441 local terms energy: -163.052416 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -298.266544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.266544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.266544 (E_RNA) where: Base-Base interactions energy: -153.278 where: short stacking energy: -73.814 Base-Backbone interact. energy: -0.415 local terms energy: -144.573477 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -30.133 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: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -191.648960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.648960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.648960 (E_RNA) where: Base-Base interactions energy: -57.538 where: short stacking energy: -37.794 Base-Backbone interact. energy: -0.599 local terms energy: -133.511331 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: 14.076 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: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -835.909081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.909081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.909081 (E_RNA) where: Base-Base interactions energy: -587.399 where: short stacking energy: -234.647 Base-Backbone interact. energy: -0.259 local terms energy: -248.250926 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -67.487 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: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -801.604155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.604155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.604155 (E_RNA) where: Base-Base interactions energy: -559.006 where: short stacking energy: -223.815 Base-Backbone interact. energy: -0.901 local terms energy: -241.697699 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -66.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -776.103742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.103742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.103742 (E_RNA) where: Base-Base interactions energy: -534.409 where: short stacking energy: -222.124 Base-Backbone interact. energy: -0.518 local terms energy: -241.175827 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -74.892 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: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -756.107543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.107543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.107543 (E_RNA) where: Base-Base interactions energy: -529.962 where: short stacking energy: -210.075 Base-Backbone interact. energy: 0.057 local terms energy: -226.202853 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -64.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -705.651419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.651419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.651419 (E_RNA) where: Base-Base interactions energy: -484.036 where: short stacking energy: -205.298 Base-Backbone interact. energy: 0.223 local terms energy: -221.837998 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -67.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -702.387449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.387449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.387449 (E_RNA) where: Base-Base interactions energy: -494.368 where: short stacking energy: -214.833 Base-Backbone interact. energy: -2.529 local terms energy: -205.490022 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -524.052666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.052666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.052666 (E_RNA) where: Base-Base interactions energy: -343.817 where: short stacking energy: -162.248 Base-Backbone interact. energy: 2.596 local terms energy: -182.831904 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -407.886512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.886512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.886512 (E_RNA) where: Base-Base interactions energy: -242.526 where: short stacking energy: -116.408 Base-Backbone interact. energy: -0.940 local terms energy: -164.420988 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -308.086024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.086024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.086024 (E_RNA) where: Base-Base interactions energy: -176.170 where: short stacking energy: -80.937 Base-Backbone interact. energy: -0.956 local terms energy: -130.960007 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -5.237 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: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -213.744444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.744444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.744444 (E_RNA) where: Base-Base interactions energy: -90.855 where: short stacking energy: -71.027 Base-Backbone interact. energy: -2.020 local terms energy: -120.870008 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: 3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -826.738070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.738070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.738070 (E_RNA) where: Base-Base interactions energy: -584.676 where: short stacking energy: -230.735 Base-Backbone interact. energy: -0.008 local terms energy: -242.053611 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -66.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -792.290489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.290489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.290489 (E_RNA) where: Base-Base interactions energy: -544.651 where: short stacking energy: -207.489 Base-Backbone interact. energy: 0.987 local terms energy: -248.626322 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -65.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -766.337436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.337436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.337436 (E_RNA) where: Base-Base interactions energy: -541.520 where: short stacking energy: -192.574 Base-Backbone interact. energy: -0.923 local terms energy: -223.894185 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -61.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -789.081113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.081113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.081113 (E_RNA) where: Base-Base interactions energy: -547.792 where: short stacking energy: -226.275 Base-Backbone interact. energy: 0.245 local terms energy: -241.534616 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -70.814 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: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -737.883368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.883368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.883368 (E_RNA) where: Base-Base interactions energy: -503.381 where: short stacking energy: -206.762 Base-Backbone interact. energy: -1.317 local terms energy: -233.185008 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -672.559115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.559115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.559115 (E_RNA) where: Base-Base interactions energy: -462.760 where: short stacking energy: -186.954 Base-Backbone interact. energy: 3.302 local terms energy: -213.100644 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -57.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -515.529913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.529913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.529913 (E_RNA) where: Base-Base interactions energy: -316.196 where: short stacking energy: -141.937 Base-Backbone interact. energy: -1.001 local terms energy: -198.332814 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -388.199081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.199081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.199081 (E_RNA) where: Base-Base interactions energy: -237.441 where: short stacking energy: -103.245 Base-Backbone interact. energy: -0.998 local terms energy: -149.760488 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -298.036369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.036369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.036369 (E_RNA) where: Base-Base interactions energy: -154.437 where: short stacking energy: -86.907 Base-Backbone interact. energy: 4.218 local terms energy: -147.817457 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -8.785 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: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -203.195804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.195804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.195804 (E_RNA) where: Base-Base interactions energy: -69.734 where: short stacking energy: -65.135 Base-Backbone interact. energy: 1.370 local terms energy: -134.832062 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -3.141 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: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -838.217595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.217595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.217595 (E_RNA) where: Base-Base interactions energy: -589.623 where: short stacking energy: -219.401 Base-Backbone interact. energy: -0.656 local terms energy: -247.938385 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -66.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -799.294332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.294332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.294332 (E_RNA) where: Base-Base interactions energy: -555.016 where: short stacking energy: -224.953 Base-Backbone interact. energy: -1.998 local terms energy: -242.280483 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -70.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -793.284915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.284915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.284915 (E_RNA) where: Base-Base interactions energy: -560.810 where: short stacking energy: -229.985 Base-Backbone interact. energy: 1.329 local terms energy: -233.803534 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -68.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -778.429348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.429348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.429348 (E_RNA) where: Base-Base interactions energy: -525.402 where: short stacking energy: -214.659 Base-Backbone interact. energy: -0.144 local terms energy: -252.883998 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -71.804 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: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -710.704336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.704336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.704336 (E_RNA) where: Base-Base interactions energy: -487.447 where: short stacking energy: -206.055 Base-Backbone interact. energy: -0.963 local terms energy: -222.294445 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -62.138 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: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -678.444632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.444632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.444632 (E_RNA) where: Base-Base interactions energy: -455.458 where: short stacking energy: -189.057 Base-Backbone interact. energy: 0.609 local terms energy: -223.596455 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -542.910008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.910008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.910008 (E_RNA) where: Base-Base interactions energy: -345.189 where: short stacking energy: -177.597 Base-Backbone interact. energy: 0.467 local terms energy: -198.188409 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -391.324570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.324570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.324570 (E_RNA) where: Base-Base interactions energy: -228.373 where: short stacking energy: -107.219 Base-Backbone interact. energy: -0.907 local terms energy: -162.044448 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -17.150 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: 467 Temperature: 1.300000 Total energy: -373.635361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.635361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.635361 (E_RNA) where: Base-Base interactions energy: -205.072 where: short stacking energy: -96.800 Base-Backbone interact. energy: -1.691 local terms energy: -166.872606 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -16.533 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: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -230.132662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.132662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.132662 (E_RNA) where: Base-Base interactions energy: -108.119 where: short stacking energy: -72.109 Base-Backbone interact. energy: -1.075 local terms energy: -120.938977 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: 3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -805.316074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.316074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.316074 (E_RNA) where: Base-Base interactions energy: -558.758 where: short stacking energy: -226.401 Base-Backbone interact. energy: -0.547 local terms energy: -246.010971 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -821.450996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.450996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.450996 (E_RNA) where: Base-Base interactions energy: -580.818 where: short stacking energy: -222.773 Base-Backbone interact. energy: -1.348 local terms energy: -239.285089 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -762.634213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.634213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.634213 (E_RNA) where: Base-Base interactions energy: -519.516 where: short stacking energy: -213.974 Base-Backbone interact. energy: -0.558 local terms energy: -242.559715 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -76.104 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: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -772.924688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.924688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.924688 (E_RNA) where: Base-Base interactions energy: -554.113 where: short stacking energy: -221.980 Base-Backbone interact. energy: 0.162 local terms energy: -218.973700 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -67.638 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: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -685.051310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.051310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.051310 (E_RNA) where: Base-Base interactions energy: -478.843 where: short stacking energy: -193.562 Base-Backbone interact. energy: -1.099 local terms energy: -205.109936 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -53.744 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: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -692.098348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.098348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.098348 (E_RNA) where: Base-Base interactions energy: -474.257 where: short stacking energy: -194.187 Base-Backbone interact. energy: -0.998 local terms energy: -216.842569 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -551.400730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.400730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.400730 (E_RNA) where: Base-Base interactions energy: -348.966 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.496 local terms energy: -201.939022 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -50.150 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: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -458.144084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.144084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.144084 (E_RNA) where: Base-Base interactions energy: -296.540 where: short stacking energy: -136.892 Base-Backbone interact. energy: -2.237 local terms energy: -159.367095 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -300.071667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.071667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.071667 (E_RNA) where: Base-Base interactions energy: -166.496 where: short stacking energy: -80.533 Base-Backbone interact. energy: -2.877 local terms energy: -130.698967 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -14.817 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: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -248.965143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.965143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.965143 (E_RNA) where: Base-Base interactions energy: -126.740 where: short stacking energy: -75.507 Base-Backbone interact. energy: 2.612 local terms energy: -124.836378 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -810.542950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.542950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.542950 (E_RNA) where: Base-Base interactions energy: -565.593 where: short stacking energy: -228.627 Base-Backbone interact. energy: -0.705 local terms energy: -244.245207 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -69.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -820.388827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.388827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.388827 (E_RNA) where: Base-Base interactions energy: -585.565 where: short stacking energy: -237.413 Base-Backbone interact. energy: -0.494 local terms energy: -234.329931 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -67.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -764.236446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.236446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.236446 (E_RNA) where: Base-Base interactions energy: -523.637 where: short stacking energy: -217.216 Base-Backbone interact. energy: -0.536 local terms energy: -240.063553 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -73.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -771.745373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.745373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.745373 (E_RNA) where: Base-Base interactions energy: -557.274 where: short stacking energy: -203.834 Base-Backbone interact. energy: -0.230 local terms energy: -214.241097 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -60.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -715.024150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.024150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.024150 (E_RNA) where: Base-Base interactions energy: -501.412 where: short stacking energy: -209.294 Base-Backbone interact. energy: -0.478 local terms energy: -213.133727 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -677.159966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.159966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.159966 (E_RNA) where: Base-Base interactions energy: -453.272 where: short stacking energy: -190.704 Base-Backbone interact. energy: -0.316 local terms energy: -223.571682 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -58.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -516.267825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.267825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.267825 (E_RNA) where: Base-Base interactions energy: -328.913 where: short stacking energy: -154.192 Base-Backbone interact. energy: 0.392 local terms energy: -187.746990 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -36.515 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: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -439.809167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.809167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.809167 (E_RNA) where: Base-Base interactions energy: -262.190 where: short stacking energy: -136.525 Base-Backbone interact. energy: -0.640 local terms energy: -176.979412 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -33.894 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: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -302.808292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.808292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.808292 (E_RNA) where: Base-Base interactions energy: -145.923 where: short stacking energy: -72.634 Base-Backbone interact. energy: -0.879 local terms energy: -156.006348 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -8.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -198.751527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.751527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.751527 (E_RNA) where: Base-Base interactions energy: -71.750 where: short stacking energy: -51.710 Base-Backbone interact. energy: -1.163 local terms energy: -125.838381 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: 3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -852.361802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.361802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.361802 (E_RNA) where: Base-Base interactions energy: -600.384 where: short stacking energy: -243.458 Base-Backbone interact. energy: 0.412 local terms energy: -252.390135 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -66.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -780.353644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.353644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.353644 (E_RNA) where: Base-Base interactions energy: -538.894 where: short stacking energy: -219.130 Base-Backbone interact. energy: -0.627 local terms energy: -240.832361 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -774.239155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.239155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.239155 (E_RNA) where: Base-Base interactions energy: -541.033 where: short stacking energy: -212.859 Base-Backbone interact. energy: 1.223 local terms energy: -234.428525 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -68.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -775.996167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.996167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.996167 (E_RNA) where: Base-Base interactions energy: -548.331 where: short stacking energy: -225.473 Base-Backbone interact. energy: 1.255 local terms energy: -228.920129 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -72.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -694.165759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.165759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.165759 (E_RNA) where: Base-Base interactions energy: -471.145 where: short stacking energy: -204.155 Base-Backbone interact. energy: -0.788 local terms energy: -222.232790 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -686.864128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.864128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.864128 (E_RNA) where: Base-Base interactions energy: -472.069 where: short stacking energy: -213.559 Base-Backbone interact. energy: -0.193 local terms energy: -214.602133 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -64.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -545.592784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.592784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.592784 (E_RNA) where: Base-Base interactions energy: -351.108 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.939 local terms energy: -193.545660 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -408.153642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.153642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.153642 (E_RNA) where: Base-Base interactions energy: -229.252 where: short stacking energy: -119.450 Base-Backbone interact. energy: 1.536 local terms energy: -180.437365 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -23.690 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: 470 Temperature: 1.300000 Total energy: -302.731951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.731951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.731951 (E_RNA) where: Base-Base interactions energy: -164.902 where: short stacking energy: -80.999 Base-Backbone interact. energy: 3.671 local terms energy: -141.501339 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -11.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -206.575073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.575073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.575073 (E_RNA) where: Base-Base interactions energy: -77.485 where: short stacking energy: -58.803 Base-Backbone interact. energy: -0.387 local terms energy: -128.702859 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -853.775088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.775088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.775088 (E_RNA) where: Base-Base interactions energy: -596.856 where: short stacking energy: -230.901 Base-Backbone interact. energy: -1.133 local terms energy: -255.785462 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -69.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -808.189693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.189693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.189693 (E_RNA) where: Base-Base interactions energy: -568.223 where: short stacking energy: -227.677 Base-Backbone interact. energy: 0.829 local terms energy: -240.795470 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -65.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -766.145051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.145051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.145051 (E_RNA) where: Base-Base interactions energy: -527.345 where: short stacking energy: -204.707 Base-Backbone interact. energy: 0.625 local terms energy: -239.425035 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -61.511 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: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -763.006665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.006665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.006665 (E_RNA) where: Base-Base interactions energy: -531.705 where: short stacking energy: -209.877 Base-Backbone interact. energy: 1.178 local terms energy: -232.480340 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -63.305 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: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -726.997514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.997514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.997514 (E_RNA) where: Base-Base interactions energy: -494.160 where: short stacking energy: -213.053 Base-Backbone interact. energy: -0.744 local terms energy: -232.094178 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -61.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -681.523373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.523373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.523373 (E_RNA) where: Base-Base interactions energy: -469.247 where: short stacking energy: -198.758 Base-Backbone interact. energy: 0.122 local terms energy: -212.398458 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -60.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -526.607540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.607540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.607540 (E_RNA) where: Base-Base interactions energy: -321.984 where: short stacking energy: -156.868 Base-Backbone interact. energy: 1.989 local terms energy: -206.612392 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -424.544984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.544984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.544984 (E_RNA) where: Base-Base interactions energy: -244.848 where: short stacking energy: -126.843 Base-Backbone interact. energy: -0.630 local terms energy: -179.066436 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -32.685 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: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -342.324393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.324393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.324393 (E_RNA) where: Base-Base interactions energy: -191.519 where: short stacking energy: -101.626 Base-Backbone interact. energy: 5.199 local terms energy: -156.003872 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -18.713 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: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -208.773761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.773761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.773761 (E_RNA) where: Base-Base interactions energy: -71.125 where: short stacking energy: -57.469 Base-Backbone interact. energy: -0.686 local terms energy: -136.962169 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.632 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: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -848.999916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.999916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.999916 (E_RNA) where: Base-Base interactions energy: -592.797 where: short stacking energy: -225.884 Base-Backbone interact. energy: -0.532 local terms energy: -255.671300 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -813.214660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.214660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.214660 (E_RNA) where: Base-Base interactions energy: -564.596 where: short stacking energy: -222.580 Base-Backbone interact. energy: -0.014 local terms energy: -248.604293 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -69.401 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: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -775.133212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.133212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.133212 (E_RNA) where: Base-Base interactions energy: -535.183 where: short stacking energy: -221.746 Base-Backbone interact. energy: 0.947 local terms energy: -240.897125 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -71.297 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: 472 Temperature: 1.050000 Total energy: -749.366427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.366427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.366427 (E_RNA) where: Base-Base interactions energy: -520.074 where: short stacking energy: -222.479 Base-Backbone interact. energy: -0.658 local terms energy: -228.633724 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -63.486 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: 472 Temperature: 1.100000 Total energy: -701.439687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.439687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.439687 (E_RNA) where: Base-Base interactions energy: -499.096 where: short stacking energy: -197.577 Base-Backbone interact. energy: -0.779 local terms energy: -201.564701 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -54.480 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: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -705.097926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.097926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.097926 (E_RNA) where: Base-Base interactions energy: -483.116 where: short stacking energy: -197.136 Base-Backbone interact. energy: 1.903 local terms energy: -223.884054 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -64.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -556.278381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.278381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.278381 (E_RNA) where: Base-Base interactions energy: -364.290 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.449 local terms energy: -191.539390 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -433.133953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.133953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.133953 (E_RNA) where: Base-Base interactions energy: -263.968 where: short stacking energy: -139.505 Base-Backbone interact. energy: 2.424 local terms energy: -171.589345 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -297.573360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.573360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.573360 (E_RNA) where: Base-Base interactions energy: -144.124 where: short stacking energy: -73.133 Base-Backbone interact. energy: -0.237 local terms energy: -153.212139 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -11.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -189.587435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.587435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.587435 (E_RNA) where: Base-Base interactions energy: -52.364 where: short stacking energy: -41.498 Base-Backbone interact. energy: -1.131 local terms energy: -136.092727 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: 7.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -852.084599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.084599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.084599 (E_RNA) where: Base-Base interactions energy: -600.926 where: short stacking energy: -231.319 Base-Backbone interact. energy: -0.462 local terms energy: -250.696717 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -68.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -800.348727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.348727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.348727 (E_RNA) where: Base-Base interactions energy: -556.464 where: short stacking energy: -208.716 Base-Backbone interact. energy: -0.108 local terms energy: -243.777199 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -67.922 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -757.404903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.404903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.404903 (E_RNA) where: Base-Base interactions energy: -516.106 where: short stacking energy: -208.268 Base-Backbone interact. energy: -0.229 local terms energy: -241.069708 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -70.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -769.987348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.987348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.987348 (E_RNA) where: Base-Base interactions energy: -538.160 where: short stacking energy: -218.484 Base-Backbone interact. energy: -0.402 local terms energy: -231.424969 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -69.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -695.972011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.972011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.972011 (E_RNA) where: Base-Base interactions energy: -483.178 where: short stacking energy: -190.679 Base-Backbone interact. energy: -0.962 local terms energy: -211.831979 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -57.693 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: 473 Temperature: 1.150000 Total energy: -697.675406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.675406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.675406 (E_RNA) where: Base-Base interactions energy: -487.587 where: short stacking energy: -201.885 Base-Backbone interact. energy: -0.368 local terms energy: -209.720250 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -58.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -541.337982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.337982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337982 (E_RNA) where: Base-Base interactions energy: -342.696 where: short stacking energy: -157.404 Base-Backbone interact. energy: 0.620 local terms energy: -199.261914 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -414.716736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.716736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.716736 (E_RNA) where: Base-Base interactions energy: -245.958 where: short stacking energy: -124.816 Base-Backbone interact. energy: -1.405 local terms energy: -167.354109 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -270.413556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.413556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.413556 (E_RNA) where: Base-Base interactions energy: -131.497 where: short stacking energy: -60.601 Base-Backbone interact. energy: -2.090 local terms energy: -136.826498 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -18.895 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: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -215.277396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.277396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.277396 (E_RNA) where: Base-Base interactions energy: -75.174 where: short stacking energy: -62.002 Base-Backbone interact. energy: -0.283 local terms energy: -139.820952 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -847.609022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.609022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.609022 (E_RNA) where: Base-Base interactions energy: -591.299 where: short stacking energy: -227.370 Base-Backbone interact. energy: -0.961 local terms energy: -255.348885 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -808.821496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.821496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.821496 (E_RNA) where: Base-Base interactions energy: -559.712 where: short stacking energy: -224.584 Base-Backbone interact. energy: -1.030 local terms energy: -248.079834 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -62.460 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: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -780.383958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.383958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.383958 (E_RNA) where: Base-Base interactions energy: -543.150 where: short stacking energy: -220.214 Base-Backbone interact. energy: -0.445 local terms energy: -236.788357 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -69.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -746.499759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.499759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.499759 (E_RNA) where: Base-Base interactions energy: -517.724 where: short stacking energy: -213.657 Base-Backbone interact. energy: 1.254 local terms energy: -230.029132 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -67.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -692.935896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.935896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.935896 (E_RNA) where: Base-Base interactions energy: -486.426 where: short stacking energy: -184.973 Base-Backbone interact. energy: -0.652 local terms energy: -205.858333 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -57.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -660.530563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.530563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.530563 (E_RNA) where: Base-Base interactions energy: -457.600 where: short stacking energy: -186.612 Base-Backbone interact. energy: -0.101 local terms energy: -202.829150 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -58.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -598.687282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.687282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.687282 (E_RNA) where: Base-Base interactions energy: -407.789 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.263 local terms energy: -190.634719 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -393.043706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.043706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.043706 (E_RNA) where: Base-Base interactions energy: -237.101 where: short stacking energy: -116.378 Base-Backbone interact. energy: -2.059 local terms energy: -153.883416 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -15.835 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: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -285.606564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.606564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.606564 (E_RNA) where: Base-Base interactions energy: -144.766 where: short stacking energy: -68.641 Base-Backbone interact. energy: -0.541 local terms energy: -140.300301 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -196.643709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.643709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.643709 (E_RNA) where: Base-Base interactions energy: -70.573 where: short stacking energy: -59.295 Base-Backbone interact. energy: 1.022 local terms energy: -127.092776 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -15.493 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: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -840.360217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.360217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.360217 (E_RNA) where: Base-Base interactions energy: -602.635 where: short stacking energy: -226.453 Base-Backbone interact. energy: -1.413 local terms energy: -236.312220 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -67.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -798.373913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.373913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.373913 (E_RNA) where: Base-Base interactions energy: -554.657 where: short stacking energy: -219.669 Base-Backbone interact. energy: -1.945 local terms energy: -241.772396 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -66.531 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: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -771.621390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.621390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.621390 (E_RNA) where: Base-Base interactions energy: -527.884 where: short stacking energy: -217.348 Base-Backbone interact. energy: -1.180 local terms energy: -242.557516 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -63.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -752.808154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.808154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.808154 (E_RNA) where: Base-Base interactions energy: -530.690 where: short stacking energy: -218.562 Base-Backbone interact. energy: -1.251 local terms energy: -220.866442 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -66.895 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: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -715.857391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.857391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.857391 (E_RNA) where: Base-Base interactions energy: -507.612 where: short stacking energy: -199.179 Base-Backbone interact. energy: -1.364 local terms energy: -206.881677 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -61.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -681.887117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.887117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.887117 (E_RNA) where: Base-Base interactions energy: -472.981 where: short stacking energy: -192.991 Base-Backbone interact. energy: 2.822 local terms energy: -211.728229 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -59.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -609.676414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.676414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.676414 (E_RNA) where: Base-Base interactions energy: -404.126 where: short stacking energy: -161.580 Base-Backbone interact. energy: -2.064 local terms energy: -203.485908 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -48.515 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: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -354.544635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.544635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.544635 (E_RNA) where: Base-Base interactions energy: -216.019 where: short stacking energy: -107.845 Base-Backbone interact. energy: -0.286 local terms energy: -138.239759 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -316.982970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.982970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.982970 (E_RNA) where: Base-Base interactions energy: -169.022 where: short stacking energy: -108.607 Base-Backbone interact. energy: -0.297 local terms energy: -147.663766 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -17.767 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: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -189.412178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.412178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.412178 (E_RNA) where: Base-Base interactions energy: -67.094 where: short stacking energy: -43.717 Base-Backbone interact. energy: -1.507 local terms energy: -120.811503 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: 7.019 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: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -803.664027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.664027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.664027 (E_RNA) where: Base-Base interactions energy: -569.509 where: short stacking energy: -224.855 Base-Backbone interact. energy: -1.181 local terms energy: -232.973513 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -66.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -832.186039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.186039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.186039 (E_RNA) where: Base-Base interactions energy: -588.047 where: short stacking energy: -223.107 Base-Backbone interact. energy: -1.017 local terms energy: -243.121728 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -65.048 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: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -775.672997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.672997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.672997 (E_RNA) where: Base-Base interactions energy: -542.077 where: short stacking energy: -228.944 Base-Backbone interact. energy: -0.445 local terms energy: -233.150697 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -71.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -747.070422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.070422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.070422 (E_RNA) where: Base-Base interactions energy: -517.272 where: short stacking energy: -209.230 Base-Backbone interact. energy: -0.754 local terms energy: -229.044399 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -64.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -712.234561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.234561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.234561 (E_RNA) where: Base-Base interactions energy: -492.646 where: short stacking energy: -197.631 Base-Backbone interact. energy: -0.552 local terms energy: -219.036680 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -66.593 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: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -674.180098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.180098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.180098 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -191.029 Base-Backbone interact. energy: -0.014 local terms energy: -237.157439 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -60.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -608.404572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.404572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.404572 (E_RNA) where: Base-Base interactions energy: -398.887 where: short stacking energy: -167.631 Base-Backbone interact. energy: 0.365 local terms energy: -209.882868 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -384.572743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.572743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.572743 (E_RNA) where: Base-Base interactions energy: -233.233 where: short stacking energy: -121.449 Base-Backbone interact. energy: -0.674 local terms energy: -150.665408 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -18.264 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: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -290.814988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.814988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.814988 (E_RNA) where: Base-Base interactions energy: -144.581 where: short stacking energy: -72.524 Base-Backbone interact. energy: 0.206 local terms energy: -146.440816 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -190.115623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.115623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.115623 (E_RNA) where: Base-Base interactions energy: -75.692 where: short stacking energy: -60.437 Base-Backbone interact. energy: 1.437 local terms energy: -115.860463 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -807.966643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.966643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.966643 (E_RNA) where: Base-Base interactions energy: -561.613 where: short stacking energy: -225.262 Base-Backbone interact. energy: -2.174 local terms energy: -244.180132 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -69.105 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: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -830.402425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.402425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.402425 (E_RNA) where: Base-Base interactions energy: -582.252 where: short stacking energy: -232.714 Base-Backbone interact. energy: -0.767 local terms energy: -247.383437 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -68.603 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: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -763.069034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.069034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.069034 (E_RNA) where: Base-Base interactions energy: -521.225 where: short stacking energy: -207.829 Base-Backbone interact. energy: -0.987 local terms energy: -240.857076 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -73.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -759.255215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.255215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.255215 (E_RNA) where: Base-Base interactions energy: -526.400 where: short stacking energy: -208.269 Base-Backbone interact. energy: 1.000 local terms energy: -233.855335 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -714.377972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.377972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.377972 (E_RNA) where: Base-Base interactions energy: -499.568 where: short stacking energy: -204.558 Base-Backbone interact. energy: 1.092 local terms energy: -215.902404 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -65.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -670.473087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.473087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.473087 (E_RNA) where: Base-Base interactions energy: -463.055 where: short stacking energy: -188.249 Base-Backbone interact. energy: -1.011 local terms energy: -206.407748 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -52.164 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: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -619.401547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.401547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.401547 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -185.884 Base-Backbone interact. energy: -0.452 local terms energy: -198.440577 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -374.001472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.001472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.001472 (E_RNA) where: Base-Base interactions energy: -216.198 where: short stacking energy: -120.176 Base-Backbone interact. energy: -0.742 local terms energy: -157.061262 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -364.520132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.520132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.520132 (E_RNA) where: Base-Base interactions energy: -200.230 where: short stacking energy: -84.421 Base-Backbone interact. energy: -1.001 local terms energy: -163.289523 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -207.442082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.442082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.442082 (E_RNA) where: Base-Base interactions energy: -75.699 where: short stacking energy: -47.851 Base-Backbone interact. energy: 1.571 local terms energy: -133.314580 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -10.866 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: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -849.032213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.032213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.032213 (E_RNA) where: Base-Base interactions energy: -599.141 where: short stacking energy: -230.358 Base-Backbone interact. energy: -0.278 local terms energy: -249.613197 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -67.591 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: 478 Temperature: 0.950000 Total energy: -781.259679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.259679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.259679 (E_RNA) where: Base-Base interactions energy: -546.407 where: short stacking energy: -218.614 Base-Backbone interact. energy: 2.456 local terms energy: -237.308397 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -65.142 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: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -778.300033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.300033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.300033 (E_RNA) where: Base-Base interactions energy: -545.865 where: short stacking energy: -227.889 Base-Backbone interact. energy: -0.985 local terms energy: -231.450529 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -73.337 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: 478 Temperature: 1.050000 Total energy: -759.286038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.286038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.286038 (E_RNA) where: Base-Base interactions energy: -522.288 where: short stacking energy: -224.724 Base-Backbone interact. energy: -0.908 local terms energy: -236.089844 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -67.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -725.460075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.460075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.460075 (E_RNA) where: Base-Base interactions energy: -489.278 where: short stacking energy: -214.437 Base-Backbone interact. energy: -0.323 local terms energy: -235.858905 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -65.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -685.314727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.314727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.314727 (E_RNA) where: Base-Base interactions energy: -467.632 where: short stacking energy: -195.653 Base-Backbone interact. energy: -0.649 local terms energy: -217.034042 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -59.059 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: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -627.936435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.936435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.936435 (E_RNA) where: Base-Base interactions energy: -423.023 where: short stacking energy: -186.498 Base-Backbone interact. energy: -0.290 local terms energy: -204.623462 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -57.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -415.960960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.960960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.960960 (E_RNA) where: Base-Base interactions energy: -251.830 where: short stacking energy: -129.244 Base-Backbone interact. energy: -0.646 local terms energy: -163.484783 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -20.449 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: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -374.978187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.978187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.978187 (E_RNA) where: Base-Base interactions energy: -224.781 where: short stacking energy: -104.071 Base-Backbone interact. energy: 0.403 local terms energy: -150.600648 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -198.899584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.899584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.899584 (E_RNA) where: Base-Base interactions energy: -68.169 where: short stacking energy: -62.699 Base-Backbone interact. energy: -0.430 local terms energy: -130.300089 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -0.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -858.688235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.688235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.688235 (E_RNA) where: Base-Base interactions energy: -603.756 where: short stacking energy: -231.638 Base-Backbone interact. energy: -0.962 local terms energy: -253.970593 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -68.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -812.164675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.164675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.164675 (E_RNA) where: Base-Base interactions energy: -564.303 where: short stacking energy: -227.901 Base-Backbone interact. energy: -1.477 local terms energy: -246.384708 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -78.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -772.723399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.723399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.723399 (E_RNA) where: Base-Base interactions energy: -537.926 where: short stacking energy: -197.882 Base-Backbone interact. energy: -0.679 local terms energy: -234.118222 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -61.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -738.839293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.839293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.839293 (E_RNA) where: Base-Base interactions energy: -506.316 where: short stacking energy: -204.533 Base-Backbone interact. energy: -1.129 local terms energy: -231.394450 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -65.325 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: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -704.081062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.081062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.081062 (E_RNA) where: Base-Base interactions energy: -492.832 where: short stacking energy: -200.570 Base-Backbone interact. energy: -1.155 local terms energy: -210.094037 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -713.434928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.434928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.434928 (E_RNA) where: Base-Base interactions energy: -486.397 where: short stacking energy: -198.019 Base-Backbone interact. energy: -0.227 local terms energy: -226.811190 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -60.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -638.619092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.619092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.619092 (E_RNA) where: Base-Base interactions energy: -427.369 where: short stacking energy: -187.617 Base-Backbone interact. energy: -1.313 local terms energy: -209.937437 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -420.246017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.246017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.246017 (E_RNA) where: Base-Base interactions energy: -244.385 where: short stacking energy: -102.941 Base-Backbone interact. energy: -0.329 local terms energy: -175.532106 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -315.109234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.109234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.109234 (E_RNA) where: Base-Base interactions energy: -171.939 where: short stacking energy: -82.078 Base-Backbone interact. energy: -0.127 local terms energy: -143.043219 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -194.218440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.218440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.218440 (E_RNA) where: Base-Base interactions energy: -67.808 where: short stacking energy: -61.062 Base-Backbone interact. energy: -1.272 local terms energy: -125.139074 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: 5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -855.508343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.508343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.508343 (E_RNA) where: Base-Base interactions energy: -599.836 where: short stacking energy: -238.979 Base-Backbone interact. energy: -2.362 local terms energy: -253.310147 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -71.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -802.267050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.267050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.267050 (E_RNA) where: Base-Base interactions energy: -544.166 where: short stacking energy: -228.016 Base-Backbone interact. energy: -0.282 local terms energy: -257.820008 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -77.479 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: 480 Temperature: 1.000000 Total energy: -780.358825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.358825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.358825 (E_RNA) where: Base-Base interactions energy: -548.405 where: short stacking energy: -219.247 Base-Backbone interact. energy: 0.361 local terms energy: -232.314873 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -749.024319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.024319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.024319 (E_RNA) where: Base-Base interactions energy: -523.095 where: short stacking energy: -205.769 Base-Backbone interact. energy: -1.069 local terms energy: -224.860173 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -60.060 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: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -718.471978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.471978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.471978 (E_RNA) where: Base-Base interactions energy: -499.363 where: short stacking energy: -194.861 Base-Backbone interact. energy: -0.869 local terms energy: -218.239969 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -699.420198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.420198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.420198 (E_RNA) where: Base-Base interactions energy: -466.923 where: short stacking energy: -187.828 Base-Backbone interact. energy: 0.009 local terms energy: -232.506258 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -56.455 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: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -582.608712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.608712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.608712 (E_RNA) where: Base-Base interactions energy: -383.750 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.540 local terms energy: -198.318749 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -358.888279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.888279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.888279 (E_RNA) where: Base-Base interactions energy: -201.951 where: short stacking energy: -118.580 Base-Backbone interact. energy: -0.785 local terms energy: -156.152710 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -341.364888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.364888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.364888 (E_RNA) where: Base-Base interactions energy: -186.845 where: short stacking energy: -87.551 Base-Backbone interact. energy: -2.832 local terms energy: -151.687563 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -178.924568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.924568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.924568 (E_RNA) where: Base-Base interactions energy: -57.596 where: short stacking energy: -50.446 Base-Backbone interact. energy: -1.361 local terms energy: -119.967394 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: 19.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -850.924723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.924723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.924723 (E_RNA) where: Base-Base interactions energy: -609.625 where: short stacking energy: -233.329 Base-Backbone interact. energy: -1.559 local terms energy: -239.740121 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -64.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -821.381659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.381659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.381659 (E_RNA) where: Base-Base interactions energy: -573.130 where: short stacking energy: -235.318 Base-Backbone interact. energy: -2.502 local terms energy: -245.749566 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -74.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -770.965832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.965832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.965832 (E_RNA) where: Base-Base interactions energy: -557.194 where: short stacking energy: -211.450 Base-Backbone interact. energy: 0.102 local terms energy: -213.873325 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -60.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -763.613997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.613997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.613997 (E_RNA) where: Base-Base interactions energy: -533.623 where: short stacking energy: -228.098 Base-Backbone interact. energy: -0.508 local terms energy: -229.482656 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -69.366 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: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -703.832700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.832700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.832700 (E_RNA) where: Base-Base interactions energy: -486.132 where: short stacking energy: -187.645 Base-Backbone interact. energy: -2.197 local terms energy: -215.504341 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -696.248700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.248700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.248700 (E_RNA) where: Base-Base interactions energy: -480.492 where: short stacking energy: -195.613 Base-Backbone interact. energy: -0.413 local terms energy: -215.343203 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -550.999901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.999901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.999901 (E_RNA) where: Base-Base interactions energy: -356.244 where: short stacking energy: -146.893 Base-Backbone interact. energy: -0.612 local terms energy: -194.144090 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -371.209644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.209644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.209644 (E_RNA) where: Base-Base interactions energy: -211.664 where: short stacking energy: -99.033 Base-Backbone interact. energy: -0.638 local terms energy: -158.907743 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -10.665 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: 481 Temperature: 1.300000 Total energy: -366.516240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.516240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.516240 (E_RNA) where: Base-Base interactions energy: -202.568 where: short stacking energy: -102.404 Base-Backbone interact. energy: -0.908 local terms energy: -163.040239 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -185.507299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.507299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.507299 (E_RNA) where: Base-Base interactions energy: -50.631 where: short stacking energy: -44.509 Base-Backbone interact. energy: -0.798 local terms energy: -134.077584 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: 9.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -841.633030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.633030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.633030 (E_RNA) where: Base-Base interactions energy: -595.540 where: short stacking energy: -230.195 Base-Backbone interact. energy: 2.112 local terms energy: -248.205634 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -70.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -796.380388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.380388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.380388 (E_RNA) where: Base-Base interactions energy: -547.051 where: short stacking energy: -220.087 Base-Backbone interact. energy: -0.384 local terms energy: -248.945592 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -72.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -772.083536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.083536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.083536 (E_RNA) where: Base-Base interactions energy: -529.007 where: short stacking energy: -205.185 Base-Backbone interact. energy: -1.741 local terms energy: -241.335245 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -765.363464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.363464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.363464 (E_RNA) where: Base-Base interactions energy: -537.945 where: short stacking energy: -201.771 Base-Backbone interact. energy: -0.256 local terms energy: -227.161781 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -60.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -710.218915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.218915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.218915 (E_RNA) where: Base-Base interactions energy: -499.859 where: short stacking energy: -199.966 Base-Backbone interact. energy: 0.903 local terms energy: -211.263022 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -60.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -658.855542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.855542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.855542 (E_RNA) where: Base-Base interactions energy: -460.907 where: short stacking energy: -179.623 Base-Backbone interact. energy: -0.895 local terms energy: -197.053798 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -49.032 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: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -538.445813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.445813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.445813 (E_RNA) where: Base-Base interactions energy: -335.914 where: short stacking energy: -153.803 Base-Backbone interact. energy: -1.645 local terms energy: -200.886755 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -389.675353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.675353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.675353 (E_RNA) where: Base-Base interactions energy: -227.120 where: short stacking energy: -112.236 Base-Backbone interact. energy: -0.273 local terms energy: -162.282319 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -366.576437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.576437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.576437 (E_RNA) where: Base-Base interactions energy: -210.003 where: short stacking energy: -118.858 Base-Backbone interact. energy: -0.895 local terms energy: -155.678611 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -181.984531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.984531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.984531 (E_RNA) where: Base-Base interactions energy: -57.817 where: short stacking energy: -48.262 Base-Backbone interact. energy: -0.605 local terms energy: -123.563378 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: 12.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -853.131255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.131255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.131255 (E_RNA) where: Base-Base interactions energy: -599.686 where: short stacking energy: -224.015 Base-Backbone interact. energy: -0.912 local terms energy: -252.533011 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -68.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -793.396012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.396012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.396012 (E_RNA) where: Base-Base interactions energy: -535.663 where: short stacking energy: -228.959 Base-Backbone interact. energy: -0.730 local terms energy: -257.003548 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -71.494 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: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -767.439709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.439709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.439709 (E_RNA) where: Base-Base interactions energy: -532.350 where: short stacking energy: -203.878 Base-Backbone interact. energy: -1.394 local terms energy: -233.695612 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -772.445581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.445581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.445581 (E_RNA) where: Base-Base interactions energy: -546.133 where: short stacking energy: -216.727 Base-Backbone interact. energy: -0.014 local terms energy: -226.299129 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -703.423899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.423899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.423899 (E_RNA) where: Base-Base interactions energy: -485.894 where: short stacking energy: -195.278 Base-Backbone interact. energy: -0.619 local terms energy: -216.910344 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -56.107 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: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -660.094250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.094250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.094250 (E_RNA) where: Base-Base interactions energy: -461.073 where: short stacking energy: -193.584 Base-Backbone interact. energy: -0.213 local terms energy: -198.808384 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -602.639021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.639021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.639021 (E_RNA) where: Base-Base interactions energy: -392.168 where: short stacking energy: -180.008 Base-Backbone interact. energy: -0.412 local terms energy: -210.058696 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -390.515083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.515083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.515083 (E_RNA) where: Base-Base interactions energy: -215.924 where: short stacking energy: -111.647 Base-Backbone interact. energy: -0.531 local terms energy: -174.060358 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -297.967525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.967525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.967525 (E_RNA) where: Base-Base interactions energy: -155.412 where: short stacking energy: -77.978 Base-Backbone interact. energy: -0.618 local terms energy: -141.937272 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -23.622 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: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -191.944027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.944027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.944027 (E_RNA) where: Base-Base interactions energy: -60.898 where: short stacking energy: -43.610 Base-Backbone interact. energy: -0.233 local terms energy: -130.813279 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: 1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -846.693978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.693978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.693978 (E_RNA) where: Base-Base interactions energy: -590.964 where: short stacking energy: -239.587 Base-Backbone interact. energy: -3.452 local terms energy: -252.277402 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -71.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -799.894767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.894767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.894767 (E_RNA) where: Base-Base interactions energy: -559.632 where: short stacking energy: -239.037 Base-Backbone interact. energy: 1.280 local terms energy: -241.542198 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -70.970 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: 484 Temperature: 1.000000 Total energy: -774.465768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.465768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.465768 (E_RNA) where: Base-Base interactions energy: -542.004 where: short stacking energy: -220.984 Base-Backbone interact. energy: -0.245 local terms energy: -232.216331 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -67.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -747.459235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.459235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.459235 (E_RNA) where: Base-Base interactions energy: -526.969 where: short stacking energy: -220.872 Base-Backbone interact. energy: -1.818 local terms energy: -218.671802 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -666.039973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.039973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.039973 (E_RNA) where: Base-Base interactions energy: -461.573 where: short stacking energy: -185.453 Base-Backbone interact. energy: -0.979 local terms energy: -203.487887 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -668.704081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.704081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.704081 (E_RNA) where: Base-Base interactions energy: -450.040 where: short stacking energy: -187.664 Base-Backbone interact. energy: -1.130 local terms energy: -217.534309 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -54.728 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: 484 Temperature: 1.200000 Total energy: -524.527636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.527636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.527636 (E_RNA) where: Base-Base interactions energy: -349.513 where: short stacking energy: -131.585 Base-Backbone interact. energy: -0.592 local terms energy: -174.422196 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -384.809028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.809028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.809028 (E_RNA) where: Base-Base interactions energy: -222.405 where: short stacking energy: -102.320 Base-Backbone interact. energy: -1.150 local terms energy: -161.254258 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -351.876923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.876923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.876923 (E_RNA) where: Base-Base interactions energy: -210.940 where: short stacking energy: -102.688 Base-Backbone interact. energy: -1.244 local terms energy: -139.692886 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -15.570 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: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -193.610724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.610724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.610724 (E_RNA) where: Base-Base interactions energy: -73.334 where: short stacking energy: -42.895 Base-Backbone interact. energy: -0.205 local terms energy: -120.072302 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: 12.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/5E54-simRNA-79054439_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -839.654029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.654029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.654029 (E_RNA) where: Base-Base interactions energy: -592.364 where: short stacking energy: -238.000 Base-Backbone interact. energy: -0.591 local terms energy: -246.699121 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -68.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -802.945591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.945591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.945591 (E_RNA) where: Base-Base interactions energy: -555.621 where: short stacking energy: -220.826 Base-Backbone interact. energy: -2.758 local terms energy: -244.566483 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -68.310 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: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -778.313789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.313789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.313789 (E_RNA) where: Base-Base interactions energy: -533.169 where: short stacking energy: -224.999 Base-Backbone interact. energy: 0.020 local terms energy: -245.164638 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -77.062 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: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -744.147019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.147019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.147019 (E_RNA) where: Base-Base interactions energy: -510.438 where: short stacking energy: -219.002 Base-Backbone interact. energy: -1.408 local terms energy: -232.301256 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -64.978 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: 485 Temperature: 1.100000 Total energy: -669.085428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.085428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.085428 (E_RNA) where: Base-Base interactions energy: -457.608 where: short stacking energy: -178.134 Base-Backbone interact. energy: -0.644 local terms energy: -210.833327 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -44.485 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: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -682.026217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.026217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.026217 (E_RNA) where: Base-Base interactions energy: -465.721 where: short stacking energy: -201.096 Base-Backbone interact. energy: -0.638 local terms energy: -215.667203 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -52.971 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: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -569.560936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.560936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.560936 (E_RNA) where: Base-Base interactions energy: -382.700 where: short stacking energy: -153.075 Base-Backbone interact. energy: -1.996 local terms energy: -184.864974 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -372.785308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.785308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.785308 (E_RNA) where: Base-Base interactions energy: -214.220 where: short stacking energy: -91.569 Base-Backbone interact. energy: -1.271 local terms energy: -157.294099 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -334.284307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.284307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.284307 (E_RNA) where: Base-Base interactions energy: -191.602 where: short stacking energy: -93.638 Base-Backbone interact. energy: 1.239 local terms energy: -143.921025 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -17.668 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: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -194.632016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.632016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.632016 (E_RNA) where: Base-Base interactions energy: -55.589 where: short stacking energy: -44.446 Base-Backbone interact. energy: 1.022 local terms energy: -140.064747 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: 0.090 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)